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

C29H26N4O3 — CID 170646712

IUPAC6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)[C@H](c1ccccc1)c1cccc(C2CC2)c1
InChIInChI=1S/C29H26N4O3/c1-32(25(19-9-4-3-5-10-19)21-12-8-11-20(17-21)18-15-16-18)29-31-24(26(34)28(35)33(29)2)27-30-22-13-6-7-14-23(22)36-27/h3-14,17-18,25,34H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyAMAASFHPJLNKJC-RUZDIDTESA-N
MW478.55 g/mol
LogP5.40
Rot. Bonds6

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

6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 170646712) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID170646712
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)[C@H](c1ccccc1)c1cccc(C2CC2)c1
InChIInChI=1S/C29H26N4O3/c1-32(25(19-9-4-3-5-10-19)21-12-8-11-20(17-21)18-15-16-18)29-31-24(26(34)28(35)33(29)2)27-30-22-13-6-7-14-23(22)36-27/h3-14,17-18,25,34H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyAMAASFHPJLNKJC-RUZDIDTESA-N
XLogP5.40
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.40
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-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
CID 170646919
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
CID 170646810
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
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-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646903
(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170646477

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (CID 170646712) is 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is CN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)[C@H](c1ccccc1)c1cccc(C2CC2)c1.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is AMAASFHPJLNKJC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26N4O3/c1-32(25(19-9-4-3-5-10-19)21-12-8-11-20(17-21)18-15-16-18)29-31-24(26(34)28(35)33(29)2)27-30-22-13-6-7-14-23(22)36-27/h3-14,17-18,25,34H,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of 6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 5.40, 6 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-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 170646712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).