N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C17H15Cl2F3N4O — CID 10251496

IUPACN-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N4O/c18-12-5-4-10(6-13(12)19)25-16-24-8-11(14(26-16)17(20,21)22)15(27)23-7-9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,23,27)(H,24,25,26)
InChIKeyJGZIXSMUXWCGKU-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.08
Rot. Bonds5

About N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10251496) has the molecular formula C17H15Cl2F3N4O and a molecular weight of 419.23 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10251496
Molecular FormulaC17H15Cl2F3N4O
Molecular Weight419.23 g/mol
Exact Mass418.06
IUPAC NameN-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N4O/c18-12-5-4-10(6-13(12)19)25-16-24-8-11(14(26-16)17(20,21)22)15(27)23-7-9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,23,27)(H,24,25,26)
InChIKeyJGZIXSMUXWCGKU-UHFFFAOYSA-N
XLogP5.08
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10251496) is N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JGZIXSMUXWCGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N4O/c18-12-5-4-10(6-13(12)19)25-16-24-8-11(14(26-16)17(20,21)22)15(27)23-7-9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,23,27)(H,24,25,26).
What are the key properties of N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 419.23 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10251496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).