6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one

C27H22N8O3 — CID 170646529

IUPAC6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C27H22N8O3/c1-34(22(16-9-4-3-5-10-16)17-11-8-12-18(15-17)24-30-32-33-31-24)27-29-21(23(36)26(37)35(27)2)25-28-19-13-6-7-14-20(19)38-25/h3-15,22,36H,1-2H3,(H,30,31,32,33)
InChIKeyPQTKPYNZLVELND-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.70
Rot. Bonds6

About 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one

6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one (PubChem CID 170646529) has the molecular formula C27H22N8O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
PubChem CID170646529
Molecular FormulaC27H22N8O3
Molecular Weight506.53 g/mol
Exact Mass506.18
IUPAC Name6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C27H22N8O3/c1-34(22(16-9-4-3-5-10-16)17-11-8-12-18(15-17)24-30-32-33-31-24)27-29-21(23(36)26(37)35(27)2)25-28-19-13-6-7-14-20(19)38-25/h3-15,22,36H,1-2H3,(H,30,31,32,33)
InChIKeyPQTKPYNZLVELND-UHFFFAOYSA-N
XLogP3.70
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
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
6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646476
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
(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
[3-(2H-tetrazol-5-yl)phenyl] carbamate
CID 174326535

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one?
The IUPAC name of 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) is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one is CN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one?
The InChIKey is PQTKPYNZLVELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3/c1-34(22(16-9-4-3-5-10-16)17-11-8-12-18(15-17)24-30-32-33-31-24)27-29-21(23(36)26(37)35(27)2)25-28-19-13-6-7-14-20(19)38-25/h3-15,22,36H,1-2H3,(H,30,31,32,33).
What are the key properties of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one?
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one has a molecular weight of 506.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one is sourced from PubChem (CID 170646529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).