N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine

C13H14F3N3S — CID 44821558

IUPACN-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCNc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3S/c1-2-3-6-17-12-18-9(10-5-4-7-20-10)8-11(19-12)13(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyBDPFVIMTWXKGQT-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.44
Rot. Bonds5

About N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine

N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 44821558) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID44821558
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC NameN-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCNc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3S/c1-2-3-6-17-12-18-9(10-5-4-7-20-10)8-11(19-12)13(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyBDPFVIMTWXKGQT-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine (CID 44821558) is N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine is CCCCNc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BDPFVIMTWXKGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-2-3-6-17-12-18-9(10-5-4-7-20-10)8-11(19-12)13(14,15)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 301.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 44821558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).