[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C21H19ClF3N5O — CID 86282639

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccnn3C)n1)CC(C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C21H19ClF3N5O/c1-11-9-14-16(27-12(2)28-19(14)17-7-8-26-29(17)3)10-30(11)20(31)13-5-4-6-15(18(13)22)21(23,24)25/h4-8,11H,9-10H2,1-3H3
InChIKeyYNTIZZRLZFSPHL-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.44
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 86282639) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID86282639
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccnn3C)n1)CC(C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C21H19ClF3N5O/c1-11-9-14-16(27-12(2)28-19(14)17-7-8-26-29(17)3)10-30(11)20(31)13-5-4-6-15(18(13)22)21(23,24)25/h4-8,11H,9-10H2,1-3H3
InChIKeyYNTIZZRLZFSPHL-UHFFFAOYSA-N
XLogP4.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

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CID 153572417
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
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(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281295

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 86282639) is [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is Cc1nc2c(c(-c3ccnn3C)n1)CC(C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is YNTIZZRLZFSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-11-9-14-16(27-12(2)28-19(14)17-7-8-26-29(17)3)10-30(11)20(31)13-5-4-6-15(18(13)22)21(23,24)25/h4-8,11H,9-10H2,1-3H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 449.86 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 86282639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).