2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one

C27H24N4O3 — CID 170646810

IUPAC2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
SMILESCCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c1-3-31(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(32)26(33)30(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23,32H,3H2,1-2H3
InChIKeyPPBJBGPRJBJOJF-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.91
Rot. Bonds6

About 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one

2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 170646810) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID170646810
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
SMILESCCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c1-3-31(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(32)26(33)30(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23,32H,3H2,1-2H3
InChIKeyPPBJBGPRJBJOJF-UHFFFAOYSA-N
XLogP4.91
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
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
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
(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
methyl N-[(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 170646818
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
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]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170646953

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one (CID 170646810) is 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one is CCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is PPBJBGPRJBJOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-3-31(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(32)26(33)30(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23,32H,3H2,1-2H3.
What are the key properties of 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one?
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 452.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 170646810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).