(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C13H18ClN3O2 — CID 114219653

IUPAC(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2CO)nc(Cl)n1
InChIInChI=1S/C13H18ClN3O2/c1-9-7-11(16-13(14)15-9)12(19)17-6-4-2-3-5-10(17)8-18/h7,10,18H,2-6,8H2,1H3
InChIKeyHEBIKPQRSGSWBB-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.82
Rot. Bonds2

About (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 114219653) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID114219653
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2CO)nc(Cl)n1
InChIInChI=1S/C13H18ClN3O2/c1-9-7-11(16-13(14)15-9)12(19)17-6-4-2-3-5-10(17)8-18/h7,10,18H,2-6,8H2,1H3
InChIKeyHEBIKPQRSGSWBB-UHFFFAOYSA-N
XLogP1.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-methylpyrimidin-4-yl)-piperidin-1-ylmethanone
CID 102538212
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116635708
(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634475
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
(2,6-dichloro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955470
[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109322683
(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 114219391
6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 116636076
[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109319725
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[2-(hydroxymethyl)azepan-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 116636500
(2,6-dimethyl-4-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 77081763

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 114219653) is (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Cc1cc(C(=O)N2CCCCCC2CO)nc(Cl)n1.
What is the InChIKey of (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is HEBIKPQRSGSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9-7-11(16-13(14)15-9)12(19)17-6-4-2-3-5-10(17)8-18/h7,10,18H,2-6,8H2,1H3.
What are the key properties of (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 283.76 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 114219653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).