1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol

C12H18ClN3O — CID 107405881

IUPAC1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCc1cnc(Cl)nc1N1CCCC(C)(O)CC1
InChIInChI=1S/C12H18ClN3O/c1-9-8-14-11(13)15-10(9)16-6-3-4-12(2,17)5-7-16/h8,17H,3-7H2,1-2H3
InChIKeyXVSDAKONOACLDY-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.18
Rot. Bonds1

About 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol

1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol (PubChem CID 107405881) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
PubChem CID107405881
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCc1cnc(Cl)nc1N1CCCC(C)(O)CC1
InChIInChI=1S/C12H18ClN3O/c1-9-8-14-11(13)15-10(9)16-6-3-4-12(2,17)5-7-16/h8,17H,3-7H2,1-2H3
InChIKeyXVSDAKONOACLDY-UHFFFAOYSA-N
XLogP2.18
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014
2-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5-methylpyrimidine
CID 131075383
1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79633042
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815
1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407312
1-(5-bromo-2-chloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79072527
2-chloro-5-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine
CID 79076184
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407533
4-(2-chloro-5-methylpyrimidin-4-yl)-2,2-dimethylmorpholine
CID 79075234
2,5-dichloro-4-(3,3-dimethylpiperidin-1-yl)pyrimidine
CID 79632418
2-chloro-4-(4-methoxypiperidin-1-yl)-5-methylpyrimidine
CID 79075665
1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
CID 107405803

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol (CID 107405881) is 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol is Cc1cnc(Cl)nc1N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol?
The InChIKey is XVSDAKONOACLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-8-14-11(13)15-10(9)16-6-3-4-12(2,17)5-7-16/h8,17H,3-7H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol?
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol has a molecular weight of 255.75 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107405881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).