4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide

C19H21F3N4O — CID 155805222

IUPAC4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)13-9-7-12(8-10-13)15-11-24-18(16(23)27)26-17(15)25-14-5-3-1-2-4-6-14/h7-11,14H,1-6H2,(H2,23,27)(H,24,25,26)
InChIKeyALHJMZQCZSQMTF-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.40
Rot. Bonds4

About 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide

4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide (PubChem CID 155805222) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
PubChem CID155805222
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)13-9-7-12(8-10-13)15-11-24-18(16(23)27)26-17(15)25-14-5-3-1-2-4-6-14/h7-11,14H,1-6H2,(H2,23,27)(H,24,25,26)
InChIKeyALHJMZQCZSQMTF-UHFFFAOYSA-N
XLogP4.40
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide (CID 155805222) is 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide is NC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1.
What is the InChIKey of 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
The InChIKey is ALHJMZQCZSQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-19(21,22)13-9-7-12(8-10-13)15-11-24-18(16(23)27)26-17(15)25-14-5-3-1-2-4-6-14/h7-11,14H,1-6H2,(H2,23,27)(H,24,25,26).
What are the key properties of 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide?
4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 155805222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).