1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane

C12H18BrN3O — CID 106998939

IUPAC1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane
SMILESCOc1nc(N2CCCCCC2C)ncc1Br
InChIInChI=1S/C12H18BrN3O/c1-9-6-4-3-5-7-16(9)12-14-8-10(13)11(15-12)17-2/h8-9H,3-7H2,1-2H3
InChIKeyZZZWOZJKDRFBQD-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.02
Rot. Bonds2

About 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane

1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane (PubChem CID 106998939) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane.

Molecular Properties

Compound Name1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane
PubChem CID106998939
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane
SMILESCOc1nc(N2CCCCCC2C)ncc1Br
InChIInChI=1S/C12H18BrN3O/c1-9-6-4-3-5-7-16(9)12-14-8-10(13)11(15-12)17-2/h8-9H,3-7H2,1-2H3
InChIKeyZZZWOZJKDRFBQD-UHFFFAOYSA-N
XLogP3.02
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-2-yl]methanol
CID 106998436
5-bromo-4-methoxy-2-(2-propan-2-ylpyrrolidin-1-yl)pyrimidine
CID 103745895
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-2-yl]-N-methylethanamine
CID 106998163
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)-4-methoxypyrimidine
CID 103749930
5-bromo-2-(3,4-dimethylpiperidin-1-yl)-4-methoxypyrimidine
CID 103878203
1-(5-bromo-4-methoxypyrimidin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103269871
1-(5-bromo-4-methyl-2-pyridinyl)-2-methylazepane
CID 114870444
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
(2R,6S)-4-(5-bromo-4-methoxypyrimidin-2-yl)-2,6-dimethylmorpholine
CID 69088090
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
1-(5-bromo-4-methoxypyrimidin-2-yl)-3-methylpiperidin-4-amine
CID 106998228

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane?
The IUPAC name of 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane (CID 106998939) is 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane.
What is the SMILES notation for 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane?
The canonical SMILES for 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane is COc1nc(N2CCCCCC2C)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane?
The InChIKey is ZZZWOZJKDRFBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-6-4-3-5-7-16(9)12-14-8-10(13)11(15-12)17-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane?
1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane has a molecular weight of 300.20 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylazepane is sourced from PubChem (CID 106998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).