tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

C76H101Cl5N20O6 — CID 158591914

IUPACtert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CN1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;1-22-9-3-6-14(22)11-19-15-7-8-18-16(21-15)20-13-5-2-4-12(17)10-13;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h2*4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);2,4-5,7-8,10,14H,3,6,9,11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*16-;14-;;8-/m000.0/s1
InChIKeyHUNYDMBDAJRTRG-GTJWJNCYSA-N
MW1568.04 g/mol
LogP16.88
Rot. Bonds17

About tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 158591914) has the molecular formula C76H101Cl5N20O6 and a molecular weight of 1568.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID158591914
Molecular FormulaC76H101Cl5N20O6
Molecular Weight1568.04 g/mol
Exact Mass1564.67
IUPAC Nametert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CN1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;1-22-9-3-6-14(22)11-19-15-7-8-18-16(21-15)20-13-5-2-4-12(17)10-13;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h2*4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);2,4-5,7-8,10,14H,3,6,9,11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*16-;14-;;8-/m000.0/s1
InChIKeyHUNYDMBDAJRTRG-GTJWJNCYSA-N
XLogP16.88
TPSA303.82 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.04
LogP ≤ 516.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
CID 158123669
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 161821584
6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
CID 157078383
tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 157301025
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-methylpyridine
CID 157623584
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;methane;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157881628
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-2-[(3-chlorophenyl)methyl]-1,4-dihydropyrimidine;2-[(3-chlorophenyl)methyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidin-4-amine
CID 157894692
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 158416449
tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 158446144
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane
CID 158854897
Tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]imidazolidin-2-one
CID 159648900
Tert-butyl 3-[[2-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)imidazolidin-2-one
CID 159686393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (CID 158591914) is tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.CN1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1.Clc1cccc(NC2=NC(Cl)C=CN2)c1.
What is the InChIKey of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HUNYDMBDAJRTRG-GTJWJNCYSA-N. The full InChI is InChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-11-5-8-16(26)13-23-17-9-10-22-18(25-17)24-15-7-4-6-14(21)12-15;1-22-9-3-6-14(22)11-19-15-7-8-18-16(21-15)20-13-5-2-4-12(17)10-13;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h2*4,6-7,9-10,12,16H,5,8,11,13H2,1-3H3,(H2,22,23,24,25);2,4-5,7-8,10,14H,3,6,9,11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*16-;14-;;8-/m000.0/s1.
What are the key properties of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1568.04 g/mol, XLogP of 16.88, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).