8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

C24H21ClF3N5O2 — CID 172612161

IUPAC8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(C2CC(c3cc4c(=O)n(C)c(C(F)(F)F)nc4c(-c4ccc(Cl)cc4)n3)CCO2)cn1
InChIInChI=1S/C24H21ClF3N5O2/c1-32-12-15(11-29-32)19-9-14(7-8-35-19)18-10-17-21(20(30-18)13-3-5-16(25)6-4-13)31-23(24(26,27)28)33(2)22(17)34/h3-6,10-12,14,19H,7-9H2,1-2H3
InChIKeyUEWZPGGJAPBYEU-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.04
Rot. Bonds3

About 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 172612161) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID172612161
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(C2CC(c3cc4c(=O)n(C)c(C(F)(F)F)nc4c(-c4ccc(Cl)cc4)n3)CCO2)cn1
InChIInChI=1S/C24H21ClF3N5O2/c1-32-12-15(11-29-32)19-9-14(7-8-35-19)18-10-17-21(20(30-18)13-3-5-16(25)6-4-13)31-23(24(26,27)28)33(2)22(17)34/h3-6,10-12,14,19H,7-9H2,1-2H3
InChIKeyUEWZPGGJAPBYEU-UHFFFAOYSA-N
XLogP5.04
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612101
3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
CID 177168659
2-(difluoromethyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-8-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-d]pyrimidin-4-one
CID 172612157
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157044391
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045194
8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione
CID 177233983
10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152190
4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824867
4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824877
8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
CID 157044351
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612170
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168736

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (CID 172612161) is 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is Cn1cc(C2CC(c3cc4c(=O)n(C)c(C(F)(F)F)nc4c(-c4ccc(Cl)cc4)n3)CCO2)cn1.
What is the InChIKey of 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UEWZPGGJAPBYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-32-12-15(11-29-32)19-9-14(7-8-35-19)18-10-17-21(20(30-18)13-3-5-16(25)6-4-13)31-23(24(26,27)28)33(2)22(17)34/h3-6,10-12,14,19H,7-9H2,1-2H3.
What are the key properties of 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 503.91 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).