6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H21N3O2S — CID 135919162

IUPAC6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C20H21N3O2S/c1-13-10-14(5-6-17(13)25-2)11-23-8-7-16-15(12-23)20(24)22-19(21-16)18-4-3-9-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24)
InChIKeyIAPKSDQUXUSIPQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.37
Rot. Bonds4

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

6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919162) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919162
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C20H21N3O2S/c1-13-10-14(5-6-17(13)25-2)11-23-8-7-16-15(12-23)20(24)22-19(21-16)18-4-3-9-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24)
InChIKeyIAPKSDQUXUSIPQ-UHFFFAOYSA-N
XLogP3.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-2-yl-6-[(2,4,5-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916845
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918382
6-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918144
2-thiophen-2-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916565
6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920018
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
6-[(5-methyl-3-pyridinyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947850
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
N-[4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]acetamide
CID 135919320
6-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919460
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865360

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919162) is 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1C.
What is the InChIKey of 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IAPKSDQUXUSIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-10-14(5-6-17(13)25-2)11-23-8-7-16-15(12-23)20(24)22-19(21-16)18-4-3-9-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).