5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one

C9H12BrN3O — CID 68516883

IUPAC5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2CC2)ncc(Br)c1=O
InChIInChI=1S/C9H12BrN3O/c1-13-8(14)7(10)5-12-9(13)11-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyGFJAIONEZQWNSS-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.36
Rot. Bonds3

About 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one

5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one (PubChem CID 68516883) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one
PubChem CID68516883
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2CC2)ncc(Br)c1=O
InChIInChI=1S/C9H12BrN3O/c1-13-8(14)7(10)5-12-9(13)11-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyGFJAIONEZQWNSS-UHFFFAOYSA-N
XLogP1.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one (CID 68516883) is 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one is Cn1c(NCC2CC2)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one?
The InChIKey is GFJAIONEZQWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-13-8(14)7(10)5-12-9(13)11-4-6-2-3-6/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one?
5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one has a molecular weight of 258.12 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopropylmethylamino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 68516883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).