[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate

C12H13Cl2N5O3 — CID 11121526

IUPAC[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(Cl)c(NC2=NCCN2C(C)=O)c(Cl)n1
InChIInChI=1S/C12H13Cl2N5O3/c1-6(20)19-4-3-15-12(19)18-9-10(13)16-8(17-11(9)14)5-22-7(2)21/h3-5H2,1-2H3,(H,15,18)
InChIKeyOWEIVWOKVOJRAK-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.48
Rot. Bonds3

About [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate

[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate (PubChem CID 11121526) has the molecular formula C12H13Cl2N5O3 and a molecular weight of 346.17 g/mol. Its IUPAC name is [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate
PubChem CID11121526
Molecular FormulaC12H13Cl2N5O3
Molecular Weight346.17 g/mol
Exact Mass345.04
IUPAC Name[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(Cl)c(NC2=NCCN2C(C)=O)c(Cl)n1
InChIInChI=1S/C12H13Cl2N5O3/c1-6(20)19-4-3-15-12(19)18-9-10(13)16-8(17-11(9)14)5-22-7(2)21/h3-5H2,1-2H3,(H,15,18)
InChIKeyOWEIVWOKVOJRAK-UHFFFAOYSA-N
XLogP1.48
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate 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-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate?
The IUPAC name of [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate (CID 11121526) is [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate.
What is the SMILES notation for [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate?
The canonical SMILES for [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate is CC(=O)OCc1nc(Cl)c(NC2=NCCN2C(C)=O)c(Cl)n1.
What is the InChIKey of [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate?
The InChIKey is OWEIVWOKVOJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O3/c1-6(20)19-4-3-15-12(19)18-9-10(13)16-8(17-11(9)14)5-22-7(2)21/h3-5H2,1-2H3,(H,15,18).
What are the key properties of [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate?
[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate has a molecular weight of 346.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate is sourced from PubChem (CID 11121526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).