[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol

C18H29N3O — CID 99929248

IUPAC[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
SMILESOC[C@@H]1CCCCCN1Cc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C18H29N3O/c22-14-17-9-5-2-6-10-21(17)13-15-11-19-18(20-12-15)16-7-3-1-4-8-16/h11-12,16-17,22H,1-10,13-14H2/t17-/m0/s1
InChIKeyZJDHRDOHILAPJX-KRWDZBQOSA-N
MW303.45 g/mol
LogP3.26
Rot. Bonds4

About [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol

[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol (PubChem CID 99929248) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
PubChem CID99929248
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
SMILESOC[C@@H]1CCCCCN1Cc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C18H29N3O/c22-14-17-9-5-2-6-10-21(17)13-15-11-19-18(20-12-15)16-7-3-1-4-8-16/h11-12,16-17,22H,1-10,13-14H2/t17-/m0/s1
InChIKeyZJDHRDOHILAPJX-KRWDZBQOSA-N
XLogP3.26
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-[(2-cyclohexylpyrimidin-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131894162
[1-[[2-(propylamino)pyrimidin-5-yl]methyl]azepan-2-yl]methanol
CID 77098097
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 133128512
[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 60582294
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 62128080
[1-[[6-(methylamino)-3-pyridinyl]methyl]pyrrolidin-2-yl]methanol
CID 62208586
[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methanol
CID 115879655
[1-[(5-hydrazinylpyrazin-2-yl)methyl]azepan-2-yl]methanol
CID 103061233

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol (CID 99929248) is [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol is OC[C@@H]1CCCCCN1Cc1cnc(C2CCCCC2)nc1.
What is the InChIKey of [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol?
The InChIKey is ZJDHRDOHILAPJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c22-14-17-9-5-2-6-10-21(17)13-15-11-19-18(20-12-15)16-7-3-1-4-8-16/h11-12,16-17,22H,1-10,13-14H2/t17-/m0/s1.
What are the key properties of [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol?
[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol has a molecular weight of 303.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 99929248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).