2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C16H19F3N6O — CID 11710403

IUPAC2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNCCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N6O/c17-16(18,19)10-4-3-5-11(8-10)24-14-12(13(21)26)9-23-15(25-14)22-7-2-1-6-20/h3-5,8-9H,1-2,6-7,20H2,(H2,21,26)(H2,22,23,24,25)
InChIKeyFXFUDZRQTGOJSU-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.49
Rot. Bonds8

About 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 11710403) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID11710403
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNCCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N6O/c17-16(18,19)10-4-3-5-11(8-10)24-14-12(13(21)26)9-23-15(25-14)22-7-2-1-6-20/h3-5,8-9H,1-2,6-7,20H2,(H2,21,26)(H2,22,23,24,25)
InChIKeyFXFUDZRQTGOJSU-UHFFFAOYSA-N
XLogP2.49
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Prt-060318
CID 11493841
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
C-1368
CID 9549303
EGFR inhibitor
CID 9549299
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Imanixil
CID 216289

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 11710403) is 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is NCCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FXFUDZRQTGOJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c17-16(18,19)10-4-3-5-11(8-10)24-14-12(13(21)26)9-23-15(25-14)22-7-2-1-6-20/h3-5,8-9H,1-2,6-7,20H2,(H2,21,26)(H2,22,23,24,25).
What are the key properties of 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).