(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C21H16Cl2FN3O — CID 86281817

IUPAC(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccc(F)cc3)n1)CCN(C(=O)c1cccc(Cl)c1Cl)C2
InChIInChI=1S/C21H16Cl2FN3O/c1-12-25-18-11-27(21(28)16-3-2-4-17(22)19(16)23)10-9-15(18)20(26-12)13-5-7-14(24)8-6-13/h2-8H,9-11H2,1H3
InChIKeyYYBCQUPKEBSBNT-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.10
Rot. Bonds2

About (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 86281817) has the molecular formula C21H16Cl2FN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID86281817
Molecular FormulaC21H16Cl2FN3O
Molecular Weight416.28 g/mol
Exact Mass415.07
IUPAC Name(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccc(F)cc3)n1)CCN(C(=O)c1cccc(Cl)c1Cl)C2
InChIInChI=1S/C21H16Cl2FN3O/c1-12-25-18-11-27(21(28)16-3-2-4-17(22)19(16)23)10-9-15(18)20(26-12)13-5-7-14(24)8-6-13/h2-8H,9-11H2,1H3
InChIKeyYYBCQUPKEBSBNT-UHFFFAOYSA-N
XLogP5.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
2,3-dichloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl)benzamide
CID 73672458
2,3-dichloro-N-(2-(2-methylpiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethyl)benzamide
CID 73672941
US9415055, (+)2,3-dichloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-ethylpyrimidin-5-yl)ethyl]benzamide
CID 73673192
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281292
(2,3-dichlorophenyl)-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281421
(2,3-dichlorophenyl)-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281546
(2,3-dichlorophenyl)-(4-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281549
(2,3-dichlorophenyl)-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281816
(2-amino-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(2,3-dichlorophenyl)methanone
CID 86281818
(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407464
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoropyridin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407666

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 86281817) is (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is Cc1nc2c(c(-c3ccc(F)cc3)n1)CCN(C(=O)c1cccc(Cl)c1Cl)C2.
What is the InChIKey of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is YYBCQUPKEBSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O/c1-12-25-18-11-27(21(28)16-3-2-4-17(22)19(16)23)10-9-15(18)20(26-12)13-5-7-14(24)8-6-13/h2-8H,9-11H2,1H3.
What are the key properties of (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 416.28 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 86281817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).