2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine

C17H21FN4 — CID 112926743

IUPAC2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2cccc(F)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H21FN4/c1-13-11-16(20-15-8-6-7-14(18)12-15)21-17(19-13)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyJDIQFLLUTBZJSW-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.05
Rot. Bonds3

About 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine

2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine (PubChem CID 112926743) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
PubChem CID112926743
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2cccc(F)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H21FN4/c1-13-11-16(20-15-8-6-7-14(18)12-15)21-17(19-13)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyJDIQFLLUTBZJSW-UHFFFAOYSA-N
XLogP4.05
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924064
N-(3-bromophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910303
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112920508
N-(3-fluorophenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934325
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-(3-chloro-4-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910263
1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048053
2-N-(3,5-dimethylphenyl)-4-N-(3-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 35024765
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 53093477
2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 134410157
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine (CID 112926743) is 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2cccc(F)c2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is JDIQFLLUTBZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4/c1-13-11-16(20-15-8-6-7-14(18)12-15)21-17(19-13)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20,21).
What are the key properties of 2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine?
2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine has a molecular weight of 300.38 g/mol, XLogP of 4.05, 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)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112926743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).