2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide

C30H35N7O3 — CID 98090745

IUPAC2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N=[N+]=[N-])n2)[C@H](CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H35N7O3/c1-20(2)18-27(28(38)32-22-12-8-5-9-13-22)37(23-14-16-24(40-3)17-15-23)29(39)26-19-25(21-10-6-4-7-11-21)33-30(34-26)35-36-31/h4,6-7,10-11,14-17,19-20,22,27H,5,8-9,12-13,18H2,1-3H3,(H,32,38)/t27-/m1/s1
InChIKeyVCNCDDNRLYAUPK-HHHXNRCGSA-N
MW541.66 g/mol
LogP6.60
Rot. Bonds10

About 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide

2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide (PubChem CID 98090745) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide
PubChem CID98090745
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N=[N+]=[N-])n2)[C@H](CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H35N7O3/c1-20(2)18-27(28(38)32-22-12-8-5-9-13-22)37(23-14-16-24(40-3)17-15-23)29(39)26-19-25(21-10-6-4-7-11-21)33-30(34-26)35-36-31/h4,6-7,10-11,14-17,19-20,22,27H,5,8-9,12-13,18H2,1-3H3,(H,32,38)/t27-/m1/s1
InChIKeyVCNCDDNRLYAUPK-HHHXNRCGSA-N
XLogP6.60
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 98090751
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]benzamide
CID 102144312
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100511836
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-phenylpyridine-2-carboxamide
CID 3206049
(2R)-N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1326575
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-2-carboxamide
CID 3206109
N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 45076812
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 100515361

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide?
The IUPAC name of 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide (CID 98090745) is 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide is COc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N=[N+]=[N-])n2)[C@H](CC(C)C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide?
The InChIKey is VCNCDDNRLYAUPK-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-20(2)18-27(28(38)32-22-12-8-5-9-13-22)37(23-14-16-24(40-3)17-15-23)29(39)26-19-25(21-10-6-4-7-11-21)33-30(34-26)35-36-31/h4,6-7,10-11,14-17,19-20,22,27H,5,8-9,12-13,18H2,1-3H3,(H,32,38)/t27-/m1/s1.
What are the key properties of 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide?
2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 98090745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).