5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one

C11H16ClN3O2 — CID 136976687

IUPAC5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C11H16ClN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyXLZZIUFDVSCZRQ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.79
Rot. Bonds2

About 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136976687) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136976687
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C11H16ClN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyXLZZIUFDVSCZRQ-UHFFFAOYSA-N
XLogP1.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-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-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one (CID 136976687) is 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one is CC1(C)CC(Nc2nc[nH]c(=O)c2Cl)CCO1.
What is the InChIKey of 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is XLZZIUFDVSCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 257.72 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,2-dimethyloxan-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).