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

C12H18ClN3O — CID 116635708

IUPAC[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
SMILESCc1cc(N2CCCCCC2CO)nc(Cl)n1
InChIInChI=1S/C12H18ClN3O/c1-9-7-11(15-12(13)14-9)16-6-4-2-3-5-10(16)8-17/h7,10,17H,2-6,8H2,1H3
InChIKeyAKRABYXGOIGUJI-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.18
Rot. Bonds2

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

[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol (PubChem CID 116635708) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
PubChem CID116635708
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
SMILESCc1cc(N2CCCCCC2CO)nc(Cl)n1
InChIInChI=1S/C12H18ClN3O/c1-9-7-11(15-12(13)14-9)16-6-4-2-3-5-10(16)8-17/h7,10,17H,2-6,8H2,1H3
InChIKeyAKRABYXGOIGUJI-UHFFFAOYSA-N
XLogP2.18
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024
[(2S)-1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methanol
CID 94405708
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 95928534
(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 114219653
[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 80794563
1-(2-chloro-6-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65324380
[1-[6-ethyl-4-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 116637083
[1-(5-methylpyridazin-3-yl)piperidin-2-yl]methanol
CID 106550352
[1-(6-amino-2-cyclopropylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116640662
[1-(6-chloro-2-ethylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80936341
[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 102719469
4-[2-(2-chloroethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 55184425

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol (CID 116635708) is [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol is Cc1cc(N2CCCCCC2CO)nc(Cl)n1.
What is the InChIKey of [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol?
The InChIKey is AKRABYXGOIGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-7-11(15-12(13)14-9)16-6-4-2-3-5-10(16)8-17/h7,10,17H,2-6,8H2,1H3.
What are the key properties of [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol?
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol has a molecular weight of 255.75 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol is sourced from PubChem (CID 116635708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).