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

C12H18ClN3O2 — CID 107407533

IUPAC1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCOc1ncc(Cl)c(N2CCCC(C)(O)CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-12(17)4-3-6-16(7-5-12)10-9(13)8-14-11(15-10)18-2/h8,17H,3-7H2,1-2H3
InChIKeyYSLJDTUAYUWDKJ-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.88
Rot. Bonds2

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

1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol (PubChem CID 107407533) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
PubChem CID107407533
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
SMILESCOc1ncc(Cl)c(N2CCCC(C)(O)CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-12(17)4-3-6-16(7-5-12)10-9(13)8-14-11(15-10)18-2/h8,17H,3-7H2,1-2H3
InChIKeyYSLJDTUAYUWDKJ-UHFFFAOYSA-N
XLogP1.88
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-ol
CID 80711574
[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
CID 80710491
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
5-chloro-2-methoxy-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrimidine
CID 97119023
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405881
1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79633042
1-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxamide
CID 133366062
1-(3-methoxy-2-pyridinyl)-4-methylazepan-4-ol
CID 107407374
1-(5-chloro-2-methoxypyrimidin-4-yl)-3-propylazetidin-3-ol
CID 80753167
1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407312
[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 97324806

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol (CID 107407533) is 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol is COc1ncc(Cl)c(N2CCCC(C)(O)CC2)n1.
What is the InChIKey of 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol?
The InChIKey is YSLJDTUAYUWDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(17)4-3-6-16(7-5-12)10-9(13)8-14-11(15-10)18-2/h8,17H,3-7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol?
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol has a molecular weight of 271.75 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).