(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine

C16H25F3N4 — CID 95711652

IUPAC(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine
SMILESCC(C)c1cc(N2CCC[C@@H](N(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4/c1-11(2)13-10-14(21-15(20-13)16(17,18)19)23-8-5-6-12(7-9-23)22(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyMDBYEBMCDOUWHW-GFCCVEGCSA-N
MW330.40 g/mol
LogP3.54
Rot. Bonds3

About (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine

(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine (PubChem CID 95711652) has the molecular formula C16H25F3N4 and a molecular weight of 330.40 g/mol. Its IUPAC name is (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine.

Molecular Properties

Compound Name(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine
PubChem CID95711652
Molecular FormulaC16H25F3N4
Molecular Weight330.40 g/mol
Exact Mass330.20
IUPAC Name(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine
SMILESCC(C)c1cc(N2CCC[C@@H](N(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4/c1-11(2)13-10-14(21-15(20-13)16(17,18)19)23-8-5-6-12(7-9-23)22(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyMDBYEBMCDOUWHW-GFCCVEGCSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine?
The IUPAC name of (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine (CID 95711652) is (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine.
What is the SMILES notation for (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine?
The canonical SMILES for (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine is CC(C)c1cc(N2CCC[C@@H](N(C)C)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine?
The InChIKey is MDBYEBMCDOUWHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25F3N4/c1-11(2)13-10-14(21-15(20-13)16(17,18)19)23-8-5-6-12(7-9-23)22(3)4/h10-12H,5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine?
(4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine has a molecular weight of 330.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine is sourced from PubChem (CID 95711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).