2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one

C8H9ClN4O — CID 154962290

IUPAC2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(Cl)[nH]c(=O)c1NCC=C
InChIInChI=1S/C8H9ClN4O/c1-2-3-11-6-5(4-10)12-8(9)13-7(6)14/h2,4,10-11H,1,3H2,(H,12,13,14)/b10-4+
InChIKeyBMBMHRRQNDUUOO-ONNFQVAWSA-N
MW212.64 g/mol
LogP1.02
Rot. Bonds4

About 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one

2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 154962290) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one
PubChem CID154962290
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1nc(Cl)[nH]c(=O)c1NCC=C
InChIInChI=1S/C8H9ClN4O/c1-2-3-11-6-5(4-10)12-8(9)13-7(6)14/h2,4,10-11H,1,3H2,(H,12,13,14)/b10-4+
InChIKeyBMBMHRRQNDUUOO-ONNFQVAWSA-N
XLogP1.02
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-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 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one (CID 154962290) is 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one is [H]/N=C/c1nc(Cl)[nH]c(=O)c1NCC=C.
What is the InChIKey of 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is BMBMHRRQNDUUOO-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-2-3-11-6-5(4-10)12-8(9)13-7(6)14/h2,4,10-11H,1,3H2,(H,12,13,14)/b10-4+.
What are the key properties of 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one?
2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 212.64 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methanimidoyl-5-(prop-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 154962290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).