N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine

C13H18ClF3N4 — CID 106194008

IUPACN-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(NCCN2CCCCCC2)n1
InChIInChI=1S/C13H18ClF3N4/c14-10-9-11(20-12(19-10)13(15,16)17)18-5-8-21-6-3-1-2-4-7-21/h9H,1-8H2,(H,18,19,20)
InChIKeyGAWQOUFWOPQKFH-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.44
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine

N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106194008) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106194008
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC NameN-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(NCCN2CCCCCC2)n1
InChIInChI=1S/C13H18ClF3N4/c14-10-9-11(20-12(19-10)13(15,16)17)18-5-8-21-6-3-1-2-4-7-21/h9H,1-8H2,(H,18,19,20)
InChIKeyGAWQOUFWOPQKFH-UHFFFAOYSA-N
XLogP3.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-propyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80939981
6-chloro-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767839
6-chloro-N-(2-imidazol-1-ylethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767357
2-N-methyl-4-N-(2-piperidin-1-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564539
2-N-ethyl-6-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718349
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767551
6-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106327619
2-tert-butyl-6-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 80957241
5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 107318321
N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine
CID 107257793
N-[2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 106767206
6-chloro-N-(2-chloroprop-2-enyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106195536

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine (CID 106194008) is N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nc(Cl)cc(NCCN2CCCCCC2)n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GAWQOUFWOPQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c14-10-9-11(20-12(19-10)13(15,16)17)18-5-8-21-6-3-1-2-4-7-21/h9H,1-8H2,(H,18,19,20).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 322.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106194008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).