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

C27H25ClN4O5 — CID 167651247

IUPAC2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
SMILESCOc1c(C(=O)Cc2cnoc2)nc(N(C)C(c2ccccc2)c2ccc(C(C)=O)cc2Cl)n(C)c1=O
InChIInChI=1S/C27H25ClN4O5/c1-16(33)19-10-11-20(21(28)13-19)24(18-8-6-5-7-9-18)31(2)27-30-23(25(36-4)26(35)32(27)3)22(34)12-17-14-29-37-15-17/h5-11,13-15,24H,12H2,1-4H3
InChIKeyQPPZRUSTTLKFSY-UHFFFAOYSA-N
MW520.97 g/mol
LogP4.28
Rot. Bonds9

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

2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one (PubChem CID 167651247) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
PubChem CID167651247
Molecular FormulaC27H25ClN4O5
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC Name2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
SMILESCOc1c(C(=O)Cc2cnoc2)nc(N(C)C(c2ccccc2)c2ccc(C(C)=O)cc2Cl)n(C)c1=O
InChIInChI=1S/C27H25ClN4O5/c1-16(33)19-10-11-20(21(28)13-19)24(18-8-6-5-7-9-18)31(2)27-30-23(25(36-4)26(35)32(27)3)22(34)12-17-14-29-37-15-17/h5-11,13-15,24H,12H2,1-4H3
InChIKeyQPPZRUSTTLKFSY-UHFFFAOYSA-N
XLogP4.28
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167641538
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
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-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 170646637
2-[[(2-chlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 155590488
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
CID 170646683
5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 170646697
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
4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
CID 170646485
1-[3-[[benzhydryl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 46630509
ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590458

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-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-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one (CID 167651247) is 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-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-methoxy-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-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one is COc1c(C(=O)Cc2cnoc2)nc(N(C)C(c2ccccc2)c2ccc(C(C)=O)cc2Cl)n(C)c1=O.
What is the InChIKey of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
The InChIKey is QPPZRUSTTLKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-16(33)19-10-11-20(21(28)13-19)24(18-8-6-5-7-9-18)31(2)27-30-23(25(36-4)26(35)32(27)3)22(34)12-17-14-29-37-15-17/h5-11,13-15,24H,12H2,1-4H3.
What are the key properties of 2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one?
2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one has a molecular weight of 520.97 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 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-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one is sourced from PubChem (CID 167651247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).