N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H17F3N4O2 — CID 10453719

IUPACN-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H17F3N4O2/c1-29-15-9-5-8-14(10-15)26-19-25-12-16(17(27-19)20(21,22)23)18(28)24-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOBSGYQYVIQISNF-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.18
Rot. Bonds6

About N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10453719) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10453719
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H17F3N4O2/c1-29-15-9-5-8-14(10-15)26-19-25-12-16(17(27-19)20(21,22)23)18(28)24-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOBSGYQYVIQISNF-UHFFFAOYSA-N
XLogP4.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10453719) is N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is COc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1.
What is the InChIKey of N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is OBSGYQYVIQISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-29-15-9-5-8-14(10-15)26-19-25-12-16(17(27-19)20(21,22)23)18(28)24-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10453719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).