[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine

C17H21FN4 — CID 28904578

IUPAC[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2ccc(F)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H21FN4/c18-14-7-5-13(6-8-14)16-11-15(12-19)20-17(21-16)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,12,19H2
InChIKeyGHSHDRPIYLEFPB-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.12
Rot. Bonds3

About [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine

[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine (PubChem CID 28904578) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine
PubChem CID28904578
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine
SMILESNCc1cc(-c2ccc(F)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H21FN4/c18-14-7-5-13(6-8-14)16-11-15(12-19)20-17(21-16)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,12,19H2
InChIKeyGHSHDRPIYLEFPB-UHFFFAOYSA-N
XLogP3.12
TPSA55.04 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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]methanamine;hydrochloride
CID 82022744
[6-(4-chlorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]methanamine;hydrochloride
CID 82022749
[6-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methanamine
CID 28904443
[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]methanamine
CID 28908693
[2-(azocan-1-yl)-6-methylpyrimidin-4-yl]methanamine
CID 107541533
4-(4-fluorophenyl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 95430396
5-(4-fluorophenyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 62901333
[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]hydrazine
CID 94672776
[1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]methanamine
CID 103278804
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methanamine
CID 68758459
CID 46855617
CID 46855617
[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
CID 68758964

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine?
The IUPAC name of [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine (CID 28904578) is [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine.
What is the SMILES notation for [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine?
The canonical SMILES for [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine is NCc1cc(-c2ccc(F)cc2)nc(N2CCCCCC2)n1.
What is the InChIKey of [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine?
The InChIKey is GHSHDRPIYLEFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4/c18-14-7-5-13(6-8-14)16-11-15(12-19)20-17(21-16)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,12,19H2.
What are the key properties of [2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine?
[2-(azepan-1-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]methanamine has a molecular weight of 300.38 g/mol, XLogP of 3.12, 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-(4-fluorophenyl)pyrimidin-4-yl]methanamine is sourced from PubChem (CID 28904578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).