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

CID 11493841
CID 11493841
CID 145946080
CID 145946080
CID 9549303
CID 9549303
CID 9549299
CID 9549299
CID 16108889
CID 16108889
CID 16108892
CID 16108892
CID 16108900
CID 16108900
CID 16108902
CID 16108902
CID 16108903
CID 16108903
CID 16108904
CID 16108904
CID 16109016
CID 16109016
CID 216289
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).