2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide

C27H24ClIN4O3 — CID 170646637

IUPAC2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2ccccc2I)nc(N(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C27H24ClIN4O3/c1-32(23(17-11-5-4-6-12-17)18-13-7-8-14-19(18)28)27-31-22(24(36-3)26(35)33(27)2)25(34)30-21-16-10-9-15-20(21)29/h4-16,23H,1-3H3,(H,30,34)
InChIKeyRCZKSVQVDIGWFN-UHFFFAOYSA-N
MW614.87 g/mol
LogP5.53
Rot. Bonds7

About 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 170646637) has the molecular formula C27H24ClIN4O3 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID170646637
Molecular FormulaC27H24ClIN4O3
Molecular Weight614.87 g/mol
Exact Mass614.06
IUPAC Name2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2ccccc2I)nc(N(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C27H24ClIN4O3/c1-32(23(17-11-5-4-6-12-17)18-13-7-8-14-19(18)28)27-31-22(24(36-3)26(35)33(27)2)25(34)30-21-16-10-9-15-20(21)29/h4-16,23H,1-3H3,(H,30,34)
InChIKeyRCZKSVQVDIGWFN-UHFFFAOYSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-chlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 155590488
2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167651247
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
CID 170646683
2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170945519
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
5-methoxy-1-methyl-2-[methyl-[(1-methylpiperidin-4-yl)-phenylmethyl]amino]-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 155590542
lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
CID 175532892
5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 170646697
2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
CID 170646779
2-[[(2,6-dichlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167552389
N-(2-chloro-3-pyridinyl)-5-methoxy-1-methyl-6-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 170646828
sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170945515

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 170646637) is 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide is COc1c(C(=O)Nc2ccccc2I)nc(N(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is RCZKSVQVDIGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClIN4O3/c1-32(23(17-11-5-4-6-12-17)18-13-7-8-14-19(18)28)27-31-22(24(36-3)26(35)33(27)2)25(34)30-21-16-10-9-15-20(21)29/h4-16,23H,1-3H3,(H,30,34).
What are the key properties of 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 614.87 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).