2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C15H16ClF3N4 — CID 112883125

IUPAC2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4/c1-2-3-7-20-14-21-8-6-13(23-14)22-12-5-4-10(16)9-11(12)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyXGUUWVIOYWSMID-UHFFFAOYSA-N
MW344.77 g/mol
LogP5.10
Rot. Bonds6

About 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112883125) has the molecular formula C15H16ClF3N4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112883125
Molecular FormulaC15H16ClF3N4
Molecular Weight344.77 g/mol
Exact Mass344.10
IUPAC Name2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4/c1-2-3-7-20-14-21-8-6-13(23-14)22-12-5-4-10(16)9-11(12)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyXGUUWVIOYWSMID-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885975
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891621
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
4-N-butyl-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882930
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882632
2-[4-chloro-2-(trifluoromethyl)anilino]-N-pentylpyrimidine-4-carboxamide
CID 109312178
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906982
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893270
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
CID 112883132
2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
CID 163709350
4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882941

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112883125) is 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XGUUWVIOYWSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4/c1-2-3-7-20-14-21-8-6-13(23-14)22-12-5-4-10(16)9-11(12)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 344.77 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112883125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).