5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one

C9H10BrN3O — CID 170399865

IUPAC5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1nc(C)[nH]c(=O)c1/C=C(\C)Br
InChIInChI=1S/C9H10BrN3O/c1-5(10)4-7-8(11-3)12-6(2)13-9(7)14/h4H,3H2,1-2H3,(H,12,13,14)/b5-4+
InChIKeyCCEFIGVETKIJEY-SNAWJCMRSA-N
MW256.10 g/mol
LogP2.17
Rot. Bonds2

About 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one

5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 170399865) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID170399865
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1nc(C)[nH]c(=O)c1/C=C(\C)Br
InChIInChI=1S/C9H10BrN3O/c1-5(10)4-7-8(11-3)12-6(2)13-9(7)14/h4H,3H2,1-2H3,(H,12,13,14)/b5-4+
InChIKeyCCEFIGVETKIJEY-SNAWJCMRSA-N
XLogP2.17
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one (CID 170399865) is 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1nc(C)[nH]c(=O)c1/C=C(\C)Br.
What is the InChIKey of 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is CCEFIGVETKIJEY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-5(10)4-7-8(11-3)12-6(2)13-9(7)14/h4H,3H2,1-2H3,(H,12,13,14)/b5-4+.
What are the key properties of 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one?
5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 256.10 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoprop-1-enyl]-2-methyl-4-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 170399865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).