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

C23H22ClN3O2 — CID 135816460

IUPAC6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(C(=O)[C@@H](Cl)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H22ClN3O2/c1-15-7-9-16(10-8-15)13-20-25-19-11-12-27(14-18(19)22(28)26-20)23(29)21(24)17-5-3-2-4-6-17/h2-10,21H,11-14H2,1H3,(H,25,26,28)/t21-/m0/s1
InChIKeyGBLKIIHLLINEGD-NRFANRHFSA-N
MW407.90 g/mol
LogP3.53
Rot. Bonds4

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

6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135816460) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135816460
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(C(=O)[C@@H](Cl)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H22ClN3O2/c1-15-7-9-16(10-8-15)13-20-25-19-11-12-27(14-18(19)22(28)26-20)23(29)21(24)17-5-3-2-4-6-17/h2-10,21H,11-14H2,1H3,(H,25,26,28)/t21-/m0/s1
InChIKeyGBLKIIHLLINEGD-NRFANRHFSA-N
XLogP3.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopentanecarbonyl)-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816520
2-benzyl-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135481446
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
2-benzyl-6-(furan-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135458589
N-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135575602
2-benzyl-6-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136813207
6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816620
6-(2-methylbenzoyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593704
2-[(4-fluorophenyl)methyl]-4-oxo-N-[2-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 137255496
N-(3-chlorophenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772116
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135816460) is 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(C(=O)[C@@H](Cl)c2ccccc2)CC3)cc1.
What is the InChIKey of 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GBLKIIHLLINEGD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-15-7-9-16(10-8-15)13-20-25-19-11-12-27(14-18(19)22(28)26-20)23(29)21(24)17-5-3-2-4-6-17/h2-10,21H,11-14H2,1H3,(H,25,26,28)/t21-/m0/s1.
What are the key properties of 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 407.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135816460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).