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

C17H17ClFN3O — CID 135864217

IUPAC7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCN(Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C17H17ClFN3O/c18-14-7-12(19)4-3-11(14)8-22-6-5-13-15(9-22)20-16(10-1-2-10)21-17(13)23/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,21,23)
InChIKeyHUIHZVZDDSRONG-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.00
Rot. Bonds3

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

7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864217) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864217
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCN(Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C17H17ClFN3O/c18-14-7-12(19)4-3-11(14)8-22-6-5-13-15(9-22)20-16(10-1-2-10)21-17(13)23/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,21,23)
InChIKeyHUIHZVZDDSRONG-UHFFFAOYSA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976
2-cyclohexyl-6-[(2,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916903
2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916
2-cyclohexyl-7-[(2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865980
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
2-cyclopropyl-7-[(1-methylindol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866217
2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863817
2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864500
2-cyclopropyl-6-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916380
2-cyclopropyl-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864397
7-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 100765296

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864217) is 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CCN(Cc1ccc(F)cc1Cl)C2.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HUIHZVZDDSRONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c18-14-7-12(19)4-3-11(14)8-22-6-5-13-15(9-22)20-16(10-1-2-10)21-17(13)23/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,21,23).
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 333.79 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).