2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one

C26H23ClN4O5 — CID 167641538

IUPAC2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
SMILESCC(=O)c1ccc(C(c2ccccc2)N(C)c2nc(C(=O)Cc3cnoc3)c(O)c(=O)n2C)c(Cl)c1
InChIInChI=1S/C26H23ClN4O5/c1-15(32)18-9-10-19(20(27)12-18)23(17-7-5-4-6-8-17)30(2)26-29-22(24(34)25(35)31(26)3)21(33)11-16-13-28-36-14-16/h4-10,12-14,23,34H,11H2,1-3H3
InChIKeyPFOUDILATIEIEV-UHFFFAOYSA-N
MW506.95 g/mol
LogP3.98
Rot. Bonds8

About 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one

2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one (PubChem CID 167641538) has the molecular formula C26H23ClN4O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
PubChem CID167641538
Molecular FormulaC26H23ClN4O5
Molecular Weight506.95 g/mol
Exact Mass506.14
IUPAC Name2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
SMILESCC(=O)c1ccc(C(c2ccccc2)N(C)c2nc(C(=O)Cc3cnoc3)c(O)c(=O)n2C)c(Cl)c1
InChIInChI=1S/C26H23ClN4O5/c1-15(32)18-9-10-19(20(27)12-18)23(17-7-5-4-6-8-17)30(2)26-29-22(24(34)25(35)31(26)3)21(33)11-16-13-28-36-14-16/h4-10,12-14,23,34H,11H2,1-3H3
InChIKeyPFOUDILATIEIEV-UHFFFAOYSA-N
XLogP3.98
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(2-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167691610
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
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 170646637
5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 170646697
2-[[(2-chlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 155590488
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
CID 170646919
benzene;2-[1-(4-chloro-2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166114496
2-[2,2-bis(2-cyanophenyl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166114504
2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170645924
2-[(1S,2S)-1-(2-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944873

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
The IUPAC name of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one (CID 167641538) is 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
The canonical SMILES for 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one is CC(=O)c1ccc(C(c2ccccc2)N(C)c2nc(C(=O)Cc3cnoc3)c(O)c(=O)n2C)c(Cl)c1.
What is the InChIKey of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
The InChIKey is PFOUDILATIEIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5/c1-15(32)18-9-10-19(20(27)12-18)23(17-7-5-4-6-8-17)30(2)26-29-22(24(34)25(35)31(26)3)21(33)11-16-13-28-36-14-16/h4-10,12-14,23,34H,11H2,1-3H3.
What are the key properties of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one has a molecular weight of 506.95 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one is sourced from PubChem (CID 167641538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).