7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H18ClF2N3O — CID 135865291

IUPAC7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(Cc1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C17H18ClF2N3O/c1-2-3-15-21-14-9-23(7-6-10(14)17(24)22-15)8-11-13(19)5-4-12(18)16(11)20/h4-5H,2-3,6-9H2,1H3,(H,21,22,24)
InChIKeyCVOXGNZJGLRPHD-UHFFFAOYSA-N
MW353.80 g/mol
LogP3.21
Rot. Bonds4

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

7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865291) has the molecular formula C17H18ClF2N3O and a molecular weight of 353.80 g/mol. Its IUPAC name is 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865291
Molecular FormulaC17H18ClF2N3O
Molecular Weight353.80 g/mol
Exact Mass353.11
IUPAC Name7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(Cc1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C17H18ClF2N3O/c1-2-3-15-21-14-9-23(7-6-10(14)17(24)22-15)8-11-13(19)5-4-12(18)16(11)20/h4-5H,2-3,6-9H2,1H3,(H,21,22,24)
InChIKeyCVOXGNZJGLRPHD-UHFFFAOYSA-N
XLogP3.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865292
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865293
2-propyl-6-[(2,3,5,6-tetrafluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916576
7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864173
7-[(5-chloro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866613
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918587
7-[(2-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865973
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918589
7-[(3-methylphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865833

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865291) is 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCN(Cc1c(F)ccc(Cl)c1F)C2.
What is the InChIKey of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CVOXGNZJGLRPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O/c1-2-3-15-21-14-9-23(7-6-10(14)17(24)22-15)8-11-13(19)5-4-12(18)16(11)20/h4-5H,2-3,6-9H2,1H3,(H,21,22,24).
What are the key properties of 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.80 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).