N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

C16H16ClF3N4O — CID 109340173

IUPACN-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(Cl)cc2C(F)(F)F)ncn1
InChIInChI=1S/C16H16ClF3N4O/c1-2-3-6-21-15(25)13-8-14(23-9-22-13)24-12-5-4-10(17)7-11(12)16(18,19)20/h4-5,7-9H,2-3,6H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyPVDGCTUSUPPGDO-UHFFFAOYSA-N
MW372.78 g/mol
LogP4.42
Rot. Bonds6

About N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (PubChem CID 109340173) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
PubChem CID109340173
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC NameN-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2ccc(Cl)cc2C(F)(F)F)ncn1
InChIInChI=1S/C16H16ClF3N4O/c1-2-3-6-21-15(25)13-8-14(23-9-22-13)24-12-5-4-10(17)7-11(12)16(18,19)20/h4-5,7-9H,2-3,6H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyPVDGCTUSUPPGDO-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[4-chloro-2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109202636
5-[4-chloro-2-(trifluoromethyl)anilino]-N-propylpyrazine-2-carboxamide
CID 109270933
2-[4-chloro-2-(trifluoromethyl)anilino]-N-pentylpyrimidine-4-carboxamide
CID 109312178
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
6-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109338561
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
6-(2,5-dichloroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109345006
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
5-[4-chloro-2-(trifluoromethyl)anilino]-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109184357
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (CID 109340173) is N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2ccc(Cl)cc2C(F)(F)F)ncn1.
What is the InChIKey of N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The InChIKey is PVDGCTUSUPPGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c1-2-3-6-21-15(25)13-8-14(23-9-22-13)24-12-5-4-10(17)7-11(12)16(18,19)20/h4-5,7-9H,2-3,6H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide has a molecular weight of 372.78 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109340173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).