6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one

C26H21ClN4O3 — CID 174312697

IUPAC6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(27)15-13-17)26-29-21(23(32)25(33)31(26)2)24-28-19-10-6-7-11-20(19)34-24/h3-15,22,32H,1-2H3
InChIKeyYRUOCLHCHQIHNI-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.17
Rot. Bonds5

About 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one

6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 174312697) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID174312697
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(27)15-13-17)26-29-21(23(32)25(33)31(26)2)24-28-19-10-6-7-11-20(19)34-24/h3-15,22,32H,1-2H3
InChIKeyYRUOCLHCHQIHNI-UHFFFAOYSA-N
XLogP5.17
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
CID 170646919
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
CID 170646810
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529
4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
CID 170646485
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one
CID 170646787
6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646476
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 175978382
2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
CID 170646779
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
CID 170646683

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (CID 174312697) is 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is CN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is YRUOCLHCHQIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-30(22(16-8-4-3-5-9-16)17-12-14-18(27)15-13-17)26-29-21(23(32)25(33)31(26)2)24-28-19-10-6-7-11-20(19)34-24/h3-15,22,32H,1-2H3.
What are the key properties of 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 472.93 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 174312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).