1-(2-methyl-6-phenylpyrimidin-4-yl)azepane

C17H21N3 — CID 16876766

IUPAC1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
SMILESCc1nc(-c2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C17H21N3/c1-14-18-16(15-9-5-4-6-10-15)13-17(19-14)20-11-7-2-3-8-12-20/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyHQJHQGMMCORQKS-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.83
Rot. Bonds2

About 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane

1-(2-methyl-6-phenylpyrimidin-4-yl)azepane (PubChem CID 16876766) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
PubChem CID16876766
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
SMILESCc1nc(-c2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C17H21N3/c1-14-18-16(15-9-5-4-6-10-15)13-17(19-14)20-11-7-2-3-8-12-20/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyHQJHQGMMCORQKS-UHFFFAOYSA-N
XLogP3.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane (CID 16876766) is 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane is Cc1nc(-c2ccccc2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane?
The InChIKey is HQJHQGMMCORQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-14-18-16(15-9-5-4-6-10-15)13-17(19-14)20-11-7-2-3-8-12-20/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane?
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane has a molecular weight of 267.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-phenylpyrimidin-4-yl)azepane is sourced from PubChem (CID 16876766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).