2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H19ClFN3O2 — CID 135864481

IUPAC2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1F
InChIInChI=1S/C21H19ClFN3O2/c1-28-18-4-2-3-14(19(18)23)11-26-10-9-16-17(12-26)24-20(25-21(16)27)13-5-7-15(22)8-6-13/h2-8H,9-12H2,1H3,(H,24,25,27)
InChIKeyVCGPVHDZFUUICU-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864481) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864481
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1F
InChIInChI=1S/C21H19ClFN3O2/c1-28-18-4-2-3-14(19(18)23)11-26-10-9-16-17(12-26)24-20(25-21(16)27)13-5-7-15(22)8-6-13/h2-8H,9-12H2,1H3,(H,24,25,27)
InChIKeyVCGPVHDZFUUICU-UHFFFAOYSA-N
XLogP3.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-7-[(3-fluoro-2-methylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865618
2-(4-chlorophenyl)-7-[(2-ethylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864441
2-(4-chlorophenyl)-7-[(2-fluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864521
2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865598
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
2-(4-aminophenyl)-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864398
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864567
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864481) is 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1F.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VCGPVHDZFUUICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-28-18-4-2-3-14(19(18)23)11-26-10-9-16-17(12-26)24-20(25-21(16)27)13-5-7-15(22)8-6-13/h2-8H,9-12H2,1H3,(H,24,25,27).
What are the key properties of 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 399.85 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).