5-amino-6-chloro-3-heptylpyrimidin-4-one

C11H18ClN3O — CID 114582633

IUPAC5-amino-6-chloro-3-heptylpyrimidin-4-one
SMILESCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C11H18ClN3O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h8H,2-7,13H2,1H3
InChIKeyNDCFTOBGFHDRHR-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.45
Rot. Bonds6

About 5-amino-6-chloro-3-heptylpyrimidin-4-one

5-amino-6-chloro-3-heptylpyrimidin-4-one (PubChem CID 114582633) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-amino-6-chloro-3-heptylpyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-heptylpyrimidin-4-one
PubChem CID114582633
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-amino-6-chloro-3-heptylpyrimidin-4-one
SMILESCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C11H18ClN3O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h8H,2-7,13H2,1H3
InChIKeyNDCFTOBGFHDRHR-UHFFFAOYSA-N
XLogP2.45
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-3-heptylpyrimidin-4-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-amino-6-chloro-3-heptylpyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-heptylpyrimidin-4-one (CID 114582633) is 5-amino-6-chloro-3-heptylpyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-heptylpyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-heptylpyrimidin-4-one is CCCCCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-heptylpyrimidin-4-one?
The InChIKey is NDCFTOBGFHDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-2-3-4-5-6-7-15-8-14-10(12)9(13)11(15)16/h8H,2-7,13H2,1H3.
What are the key properties of 5-amino-6-chloro-3-heptylpyrimidin-4-one?
5-amino-6-chloro-3-heptylpyrimidin-4-one has a molecular weight of 243.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-heptylpyrimidin-4-one is sourced from PubChem (CID 114582633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).