6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H23N3O2 — CID 135816626

IUPAC6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3c(c(=O)[nH]2)CN(C[C@H](C)O)CC3)c1
InChIInChI=1S/C18H23N3O2/c1-12-4-3-5-14(8-12)9-17-19-16-6-7-21(10-13(2)22)11-15(16)18(23)20-17/h3-5,8,13,22H,6-7,9-11H2,1-2H3,(H,19,20,23)/t13-/m0/s1
InChIKeyZNMAKLMWWHHNJR-ZDUSSCGKSA-N
MW313.40 g/mol
LogP1.41
Rot. Bonds4

About 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135816626) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135816626
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3c(c(=O)[nH]2)CN(C[C@H](C)O)CC3)c1
InChIInChI=1S/C18H23N3O2/c1-12-4-3-5-14(8-12)9-17-19-16-6-7-21(10-13(2)22)11-15(16)18(23)20-17/h3-5,8,13,22H,6-7,9-11H2,1-2H3,(H,19,20,23)/t13-/m0/s1
InChIKeyZNMAKLMWWHHNJR-ZDUSSCGKSA-N
XLogP1.41
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-hydroxypropyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135473884
6-[(2R)-2-hydroxybutyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619248
6-[(2R)-2-hydroxypentyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593482
6-(2-hydroxypropyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135540683
2-[(3-fluorophenyl)methyl]-6-[(2R)-2-hydroxy-3-methylbutyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816603
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
6-[(2S)-2-hydroxy-3-methylbutyl]-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593452
2-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136924665
[(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate
CID 135619306
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631
N-(3-chlorophenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772116
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135816626) is 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cccc(Cc2nc3c(c(=O)[nH]2)CN(C[C@H](C)O)CC3)c1.
What is the InChIKey of 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZNMAKLMWWHHNJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-4-3-5-14(8-12)9-17-19-16-6-7-21(10-13(2)22)11-15(16)18(23)20-17/h3-5,8,13,22H,6-7,9-11H2,1-2H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 313.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135816626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).