4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide

C10H14BrN3O — CID 139229505

IUPAC4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide
SMILESC=CCn1c(N)cc[n+](CC=C)c1=O.[Br-]
InChIInChI=1S/C10H13N3O.BrH/c1-3-6-12-8-5-9(11)13(7-4-2)10(12)14;/h3-5,8,11H,1-2,6-7H2;1H
InChIKeyWQJLBATUPUKFNG-UHFFFAOYSA-N
MW272.15 g/mol
LogP-2.91
Rot. Bonds4

About 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide

4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide (PubChem CID 139229505) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide.

Molecular Properties

Compound Name4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide
PubChem CID139229505
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide
SMILESC=CCn1c(N)cc[n+](CC=C)c1=O.[Br-]
InChIInChI=1S/C10H13N3O.BrH/c1-3-6-12-8-5-9(11)13(7-4-2)10(12)14;/h3-5,8,11H,1-2,6-7H2;1H
InChIKeyWQJLBATUPUKFNG-UHFFFAOYSA-N
XLogP-2.91
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide?
The IUPAC name of 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide (CID 139229505) is 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide.
What is the SMILES notation for 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide?
The canonical SMILES for 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide is C=CCn1c(N)cc[n+](CC=C)c1=O.[Br-].
What is the InChIKey of 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide?
The InChIKey is WQJLBATUPUKFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.BrH/c1-3-6-12-8-5-9(11)13(7-4-2)10(12)14;/h3-5,8,11H,1-2,6-7H2;1H.
What are the key properties of 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide?
4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide has a molecular weight of 272.15 g/mol, XLogP of -2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3-bis(prop-2-enyl)pyrimidin-1-ium-2-one bromide is sourced from PubChem (CID 139229505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).