2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide

C17H13ClF3N5O2 — CID 151412051

IUPAC2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCCN(c1ccc(OC(F)(F)F)c(Cl)c1)c1ncc2nccc(C(N)=O)c2n1
InChIInChI=1S/C17H13ClF3N5O2/c1-2-26(9-3-4-13(11(18)7-9)28-17(19,20)21)16-24-8-12-14(25-16)10(15(22)27)5-6-23-12/h3-8H,2H2,1H3,(H2,22,27)
InChIKeyOYSNQLLOXMTWKM-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide

2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 151412051) has the molecular formula C17H13ClF3N5O2 and a molecular weight of 411.77 g/mol. Its IUPAC name is 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID151412051
Molecular FormulaC17H13ClF3N5O2
Molecular Weight411.77 g/mol
Exact Mass411.07
IUPAC Name2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCCN(c1ccc(OC(F)(F)F)c(Cl)c1)c1ncc2nccc(C(N)=O)c2n1
InChIInChI=1S/C17H13ClF3N5O2/c1-2-26(9-3-4-13(11(18)7-9)28-17(19,20)21)16-24-8-12-14(25-16)10(15(22)27)5-6-23-12/h3-8H,2H2,1H3,(H2,22,27)
InChIKeyOYSNQLLOXMTWKM-UHFFFAOYSA-N
XLogP3.83
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-chloro-5-(trifluoromethoxy)benzamide
CID 119015619
3-(trifluoromethoxy)pyridine-4-carboxamide
CID 130088898
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 171930589
tert-butyl-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azanide;2-methylpyridine-4-carboxamide
CID 159302107
tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074007
9-[3-chloro-4-(trifluoromethoxy)phenyl]-8-methyl-N,N-dipropylpurin-2-amine
CID 174347851
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074409
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
CID 134142257
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
2-amino-5-(trifluoromethoxy)pyridine-4-carboxamide
CID 119006501

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 151412051) is 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide is CCN(c1ccc(OC(F)(F)F)c(Cl)c1)c1ncc2nccc(C(N)=O)c2n1.
What is the InChIKey of 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is OYSNQLLOXMTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2/c1-2-26(9-3-4-13(11(18)7-9)28-17(19,20)21)16-24-8-12-14(25-16)10(15(22)27)5-6-23-12/h3-8H,2H2,1H3,(H2,22,27).
What are the key properties of 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide?
2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 411.77 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-ethyl-4-(trifluoromethoxy)anilino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 151412051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).