4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C17H19F3N4 — CID 112901579

IUPAC4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)13-5-7-14(8-6-13)22-16-21-10-9-15(23-16)24-11-3-1-2-4-12-24/h5-10H,1-4,11-12H2,(H,21,22,23)
InChIKeyIXENPSLNRJHWEX-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.62
Rot. Bonds3

About 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 112901579) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID112901579
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)13-5-7-14(8-6-13)22-16-21-10-9-15(23-16)24-11-3-1-2-4-12-24/h5-10H,1-4,11-12H2,(H,21,22,23)
InChIKeyIXENPSLNRJHWEX-UHFFFAOYSA-N
XLogP4.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine 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

Rilpivirine
CID 6451164
Dapivirine
CID 214347
Rilpivirine Hydrochloride
CID 11711114
2-Amino-4-phenylpyrimidine
CID 598777
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 112901579) is 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1ccc(Nc2nccc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is IXENPSLNRJHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c18-17(19,20)13-5-7-14(8-6-13)22-16-21-10-9-15(23-16)24-11-3-1-2-4-12-24/h5-10H,1-4,11-12H2,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 336.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 112901579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).