7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H19ClFN3O — CID 135865382

IUPAC7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C17H19ClFN3O/c1-10(2)16-20-15-9-22(6-5-12(15)17(23)21-16)8-11-3-4-14(19)13(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21,23)
InChIKeyJMXKNLNYOAEWNS-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.24
Rot. Bonds3

About 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865382) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865382
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C17H19ClFN3O/c1-10(2)16-20-15-9-22(6-5-12(15)17(23)21-16)8-11-3-4-14(19)13(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21,23)
InChIKeyJMXKNLNYOAEWNS-UHFFFAOYSA-N
XLogP3.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3-chloro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865462
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
7-[(3,4-dimethylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865122
7-[(2,4-difluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863644
7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865222
6-[(3-fluoro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918965
7-[(3-fluoro-2-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865621
6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976
7-[(3-methyl-2-pyridinyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866424
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865382) is 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JMXKNLNYOAEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-10(2)16-20-15-9-22(6-5-12(15)17(23)21-16)8-11-3-4-14(19)13(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21,23).
What are the key properties of 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 335.81 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).