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

C15H17F3N6O — CID 44565843

IUPAC2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)9-3-1-4-10(7-9)23-13-11(12(20)25)8-22-14(24-13)21-6-2-5-19/h1,3-4,7-8H,2,5-6,19H2,(H2,20,25)(H2,21,22,23,24)
InChIKeyRYVHFGOIFKGQFR-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.10
Rot. Bonds7

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

2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 44565843) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID44565843
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H17F3N6O/c16-15(17,18)9-3-1-4-10(7-9)23-13-11(12(20)25)8-22-14(24-13)21-6-2-5-19/h1,3-4,7-8H,2,5-6,19H2,(H2,20,25)(H2,21,22,23,24)
InChIKeyRYVHFGOIFKGQFR-UHFFFAOYSA-N
XLogP2.10
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 44565843) is 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is NCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is RYVHFGOIFKGQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c16-15(17,18)9-3-1-4-10(7-9)23-13-11(12(20)25)8-22-14(24-13)21-6-2-5-19/h1,3-4,7-8H,2,5-6,19H2,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 354.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).