5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one

C10H15ClN2O2 — CID 114676197

IUPAC5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-7(2)4-3-5-15-10-8(11)9(14)12-6-13-10/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWLQRWJPXNXGFRF-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.24
Rot. Bonds5

About 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one

5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one (PubChem CID 114676197) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one
PubChem CID114676197
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-7(2)4-3-5-15-10-8(11)9(14)12-6-13-10/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWLQRWJPXNXGFRF-UHFFFAOYSA-N
XLogP2.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(4-methylpentoxy)-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-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one (CID 114676197) is 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one is CC(C)CCCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
The InChIKey is WLQRWJPXNXGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-7(2)4-3-5-15-10-8(11)9(14)12-6-13-10/h6-7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one?
5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one has a molecular weight of 230.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylpentoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).