7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid

C20H15ClF3N5O2 — CID 11328394

IUPAC7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C20H15ClF3N5O2/c21-14-2-1-8-25-18(14)29-9-7-13-15(10-29)27-17(19(30)31)28-16(13)26-12-5-3-11(4-6-12)20(22,23)24/h1-6,8H,7,9-10H2,(H,30,31)(H,26,27,28)
InChIKeyAOYJXQXVISCFAT-UHFFFAOYSA-N
MW449.82 g/mol
LogP4.55
Rot. Bonds4

About 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid

7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid (PubChem CID 11328394) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
PubChem CID11328394
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C20H15ClF3N5O2/c21-14-2-1-8-25-18(14)29-9-7-13-15(10-29)27-17(19(30)31)28-16(13)26-12-5-3-11(4-6-12)20(22,23)24/h1-6,8H,7,9-10H2,(H,30,31)(H,26,27,28)
InChIKeyAOYJXQXVISCFAT-UHFFFAOYSA-N
XLogP4.55
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 11192146
7-(3-chloro-2-pyridinyl)-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 12004364
7-(3-chloro-2-pyridinyl)-N-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 12004344
2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59021572
acetylene;butane;7-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethyl)phenyl]-2-(2-methylsulfonylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 143078011
2-tert-butyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972728
4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 58972557
2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972615
2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 158751733
2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24785423
[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 87872914
2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 58972641

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid (CID 11328394) is 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is AOYJXQXVISCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c21-14-2-1-8-25-18(14)29-9-7-13-15(10-29)27-17(19(30)31)28-16(13)26-12-5-3-11(4-6-12)20(22,23)24/h1-6,8H,7,9-10H2,(H,30,31)(H,26,27,28).
What are the key properties of 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid?
7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 449.82 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 11328394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).