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

C20H21N3O4S — CID 135918382

IUPAC6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-9-12(8-15(24)18(16)27-2)10-23-6-5-14-13(11-23)20(25)22-19(21-14)17-4-3-7-28-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeyJTKVICJHXGEFHT-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.78
Rot. Bonds5

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

6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918382) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918382
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C20H21N3O4S/c1-26-16-9-12(8-15(24)18(16)27-2)10-23-6-5-14-13(11-23)20(25)22-19(21-14)17-4-3-7-28-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeyJTKVICJHXGEFHT-UHFFFAOYSA-N
XLogP2.78
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919162
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865360
2-thiophen-2-yl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916565
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-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918376
6-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918144
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
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-[(2,3-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916685
N-[4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]acetamide
CID 135919320

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918382) is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc(O)c1OC.
What is the InChIKey of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JTKVICJHXGEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-16-9-12(8-15(24)18(16)27-2)10-23-6-5-14-13(11-23)20(25)22-19(21-14)17-4-3-7-28-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,21,22,25).
What are the key properties of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).