2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

C18H21F3N4 — CID 112926722

IUPAC2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccccc2C(F)(F)F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H21F3N4/c1-13-12-16(23-15-9-5-4-8-14(15)18(19,20)21)24-17(22-13)25-10-6-2-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,23,24)
InChIKeyPJURBYFGFKSHFJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.93
Rot. Bonds3

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

2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 112926722) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID112926722
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Nc2ccccc2C(F)(F)F)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H21F3N4/c1-13-12-16(23-15-9-5-4-8-14(15)18(19,20)21)24-17(22-13)25-10-6-2-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,23,24)
InChIKeyPJURBYFGFKSHFJ-UHFFFAOYSA-N
XLogP4.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazin-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914415
N-(2-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910270
N-(2-ethoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910272
2-chloro-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62476740
6-methyl-N-(2-phenoxyphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909578
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914107
1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122352598
2-(azepan-1-yl)-N-(2,4-dichlorophenyl)-6-methylpyrimidin-4-amine
CID 112926760
2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112926743
4-N-(2-methylphenyl)-2-piperidin-1-ylpyrimidine-4,6-diamine
CID 101490032
2-N-butan-2-yl-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112909173
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 112926722) is 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1cc(Nc2ccccc2C(F)(F)F)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is PJURBYFGFKSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-13-12-16(23-15-9-5-4-8-14(15)18(19,20)21)24-17(22-13)25-10-6-2-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 350.39 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 112926722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).