tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate

C27H30Cl2N6O5 — CID 172594077

IUPACtert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
SMILESC[C@H](c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30Cl2N6O5/c1-14(34(5)26(38)40-27(2,3)4)15-8-16(12-31-11-15)33-24(36)21-23(30)32-13-35(25(21)37)22-19(28)9-18(10-20(22)29)39-17-6-7-17/h8-14,17H,6-7,30H2,1-5H3,(H,33,36)/t14-/m1/s1
InChIKeyYPNAWMGJRILREH-CQSZACIVSA-N
MW589.48 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate

tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate (PubChem CID 172594077) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
PubChem CID172594077
Molecular FormulaC27H30Cl2N6O5
Molecular Weight589.48 g/mol
Exact Mass588.17
IUPAC Nametert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
SMILESC[C@H](c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30Cl2N6O5/c1-14(34(5)26(38)40-27(2,3)4)15-8-16(12-31-11-15)33-24(36)21-23(30)32-13-35(25(21)37)22-19(28)9-18(10-20(22)29)39-17-6-7-17/h8-14,17H,6-7,30H2,1-5H3,(H,33,36)/t14-/m1/s1
InChIKeyYPNAWMGJRILREH-CQSZACIVSA-N
XLogP5.24
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-N-[5-(2-methoxyethyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172594188
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172593584
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-[(1R)-1-(methylamino)ethyl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593944
4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
CID 172594165
4-amino-N-[5-[(1S)-1-aminopropyl]-3-pyridinyl]-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593596
tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate
CID 12985827
4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide
CID 172593691
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
CID 166112667
tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092643
[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70130588
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate (CID 172594077) is tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate is C[C@H](c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate?
The InChIKey is YPNAWMGJRILREH-CQSZACIVSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c1-14(34(5)26(38)40-27(2,3)4)15-8-16(12-31-11-15)33-24(36)21-23(30)32-13-35(25(21)37)22-19(28)9-18(10-20(22)29)39-17-6-7-17/h8-14,17H,6-7,30H2,1-5H3,(H,33,36)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate?
tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate has a molecular weight of 589.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 172594077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).