tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride

C80H101Cl4N15O12 — CID 160893090

IUPACtert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C)c(OC4CC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1OC1CC1.Cc1cnc(C[C@@H]2CCNC2)nc1OC1CC1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1OC1CC1.Cl.OC1CC1
InChIInChI=1S/C23H26N4O3.C18H27N3O3.C13H19N3O.C10H9NO3.C8H9ClN2O.C5H4Cl2N2.C3H6O.ClH/c1-3-21(28)25-18-6-4-17(5-7-18)23(29)27-11-10-16(14-27)12-20-24-13-15(2)22(26-20)30-19-8-9-19;1-12-10-19-15(20-16(12)23-14-5-6-14)9-13-7-8-21(11-13)17(22)24-18(2,3)4;1-9-7-15-12(6-10-4-5-14-8-10)16-13(9)17-11-2-3-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-5-4-10-8(9)11-7(5)12-6-2-3-6;1-3-2-8-5(7)9-4(3)6;4-3-1-2-3;/h3-7,13,16,19H,1,8-12,14H2,2H3,(H,25,28);10,13-14H,5-9,11H2,1-4H3;7,10-11,14H,2-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);4,6H,2-3H2,1H3;2H,1H3;3-4H,1-2H2;1H/t16-;13-;10-;;;;;/m000...../s1
InChIKeyNFVHBABMOHAVFX-SXCYFAPESA-N
MW1606.59 g/mol
LogP13.90
Rot. Bonds20

About tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride

tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride (PubChem CID 160893090) has the molecular formula C80H101Cl4N15O12 and a molecular weight of 1606.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
PubChem CID160893090
Molecular FormulaC80H101Cl4N15O12
Molecular Weight1606.59 g/mol
Exact Mass1603.65
IUPAC Nametert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C)c(OC4CC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1OC1CC1.Cc1cnc(C[C@@H]2CCNC2)nc1OC1CC1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1OC1CC1.Cl.OC1CC1
InChIInChI=1S/C23H26N4O3.C18H27N3O3.C13H19N3O.C10H9NO3.C8H9ClN2O.C5H4Cl2N2.C3H6O.ClH/c1-3-21(28)25-18-6-4-17(5-7-18)23(29)27-11-10-16(14-27)12-20-24-13-15(2)22(26-20)30-19-8-9-19;1-12-10-19-15(20-16(12)23-14-5-6-14)9-13-7-8-21(11-13)17(22)24-18(2,3)4;1-9-7-15-12(6-10-4-5-14-8-10)16-13(9)17-11-2-3-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-5-4-10-8(9)11-7(5)12-6-2-3-6;1-3-2-8-5(7)9-4(3)6;4-3-1-2-3;/h3-7,13,16,19H,1,8-12,14H2,2H3,(H,25,28);10,13-14H,5-9,11H2,1-4H3;7,10-11,14H,2-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);4,6H,2-3H2,1H3;2H,1H3;3-4H,1-2H2;1H/t16-;13-;10-;;;;;/m000...../s1
InChIKeyNFVHBABMOHAVFX-SXCYFAPESA-N
XLogP13.90
TPSA343.43 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.59
LogP ≤ 513.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride
CID 158110859
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160818903
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide
CID 157323814
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[(3S)-3-[(7-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 158352052
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
4-cyclopropyloxy-5-methylpyrimidin-2-amine;N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 153387437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride (CID 160893090) is tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C)c(OC4CC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1OC1CC1.Cc1cnc(C[C@@H]2CCNC2)nc1OC1CC1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1OC1CC1.Cl.OC1CC1.
What is the InChIKey of tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The InChIKey is NFVHBABMOHAVFX-SXCYFAPESA-N. The full InChI is InChI=1S/C23H26N4O3.C18H27N3O3.C13H19N3O.C10H9NO3.C8H9ClN2O.C5H4Cl2N2.C3H6O.ClH/c1-3-21(28)25-18-6-4-17(5-7-18)23(29)27-11-10-16(14-27)12-20-24-13-15(2)22(26-20)30-19-8-9-19;1-12-10-19-15(20-16(12)23-14-5-6-14)9-13-7-8-21(11-13)17(22)24-18(2,3)4;1-9-7-15-12(6-10-4-5-14-8-10)16-13(9)17-11-2-3-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-5-4-10-8(9)11-7(5)12-6-2-3-6;1-3-2-8-5(7)9-4(3)6;4-3-1-2-3;/h3-7,13,16,19H,1,8-12,14H2,2H3,(H,25,28);10,13-14H,5-9,11H2,1-4H3;7,10-11,14H,2-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);4,6H,2-3H2,1H3;2H,1H3;3-4H,1-2H2;1H/t16-;13-;10-;;;;;/m000...../s1.
What are the key properties of tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride has a molecular weight of 1606.59 g/mol, XLogP of 13.90, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 160893090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).