1-(6-chloro-2-methylpyrimidin-4-yl)azepane

C11H16ClN3 — CID 62480915

IUPAC1-(6-chloro-2-methylpyrimidin-4-yl)azepane
SMILESCc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C11H16ClN3/c1-9-13-10(12)8-11(14-9)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3
InChIKeyDBGIJYHEMYPESS-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.82
Rot. Bonds1

About 1-(6-chloro-2-methylpyrimidin-4-yl)azepane

1-(6-chloro-2-methylpyrimidin-4-yl)azepane (PubChem CID 62480915) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(6-chloro-2-methylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(6-chloro-2-methylpyrimidin-4-yl)azepane
PubChem CID62480915
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name1-(6-chloro-2-methylpyrimidin-4-yl)azepane
SMILESCc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C11H16ClN3/c1-9-13-10(12)8-11(14-9)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3
InChIKeyDBGIJYHEMYPESS-UHFFFAOYSA-N
XLogP2.82
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
4-chloro-N-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 123974719
4-[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]morpholine
CID 112869889
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane
CID 133286642
(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129381760
N-(3,5-dichlorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868580
N-(2-chlorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868891
4-chloro-6-pyrrolidin-1-ylpyrimidine-2-carbonitrile
CID 175640213
2-methyl-4-piperidin-1-yl-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine
CID 165433055
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(6-chloro-2-methylpyrimidin-4-yl)azepane (CID 62480915) is 1-(6-chloro-2-methylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(6-chloro-2-methylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(6-chloro-2-methylpyrimidin-4-yl)azepane is Cc1nc(Cl)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-(6-chloro-2-methylpyrimidin-4-yl)azepane?
The InChIKey is DBGIJYHEMYPESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-9-13-10(12)8-11(14-9)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3.
What are the key properties of 1-(6-chloro-2-methylpyrimidin-4-yl)azepane?
1-(6-chloro-2-methylpyrimidin-4-yl)azepane has a molecular weight of 225.72 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methylpyrimidin-4-yl)azepane is sourced from PubChem (CID 62480915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).