2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone

C16H14ClF2N3O — CID 154834070

IUPAC2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CCN(C(=O)C(F)(F)c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H14ClF2N3O/c1-10-20-8-11-9-22(7-6-14(11)21-10)15(23)16(18,19)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9H2,1H3
InChIKeyMRSYZPGLFSIKPJ-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.12
Rot. Bonds2

About 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone

2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone (PubChem CID 154834070) has the molecular formula C16H14ClF2N3O and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
PubChem CID154834070
Molecular FormulaC16H14ClF2N3O
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CCN(C(=O)C(F)(F)c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H14ClF2N3O/c1-10-20-8-11-9-22(7-6-14(11)21-10)15(23)16(18,19)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9H2,1H3
InChIKeyMRSYZPGLFSIKPJ-UHFFFAOYSA-N
XLogP3.12
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 91654972
N-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53014130
2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175236348
N-(3-bromophenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147271
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-amine
CID 123594132
4-chloro-N-[6-(2,4-difluorobenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678555
N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 94031247
1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
CID 157163319
3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92607994
(3-bromophenyl)-[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 53147009
N-[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]-2-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 167790957

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone (CID 154834070) is 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone is Cc1ncc2c(n1)CCN(C(=O)C(F)(F)c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone?
The InChIKey is MRSYZPGLFSIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O/c1-10-20-8-11-9-22(7-6-14(11)21-10)15(23)16(18,19)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone?
2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone has a molecular weight of 337.76 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 154834070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).