2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile

C9H10ClN3O — CID 131067975

IUPAC2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile
SMILESCCc1cc(=O)n(CC(Cl)C#N)cn1
InChIInChI=1S/C9H10ClN3O/c1-2-8-3-9(14)13(6-12-8)5-7(10)4-11/h3,6-7H,2,5H2,1H3
InChIKeyLANHMZOBUVXSBN-UHFFFAOYSA-N
MW211.65 g/mol
LogP0.94
Rot. Bonds3

About 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile

2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile (PubChem CID 131067975) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile
PubChem CID131067975
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile
SMILESCCc1cc(=O)n(CC(Cl)C#N)cn1
InChIInChI=1S/C9H10ClN3O/c1-2-8-3-9(14)13(6-12-8)5-7(10)4-11/h3,6-7H,2,5H2,1H3
InChIKeyLANHMZOBUVXSBN-UHFFFAOYSA-N
XLogP0.94
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopropyl)-6-ethylpyrimidin-4-one
CID 130878021
6-ethyl-3-prop-2-ynylpyrimidin-4-one
CID 130725385
N-(2-cyanophenyl)-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064373
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 121064301
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 121064425
N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]pyridine-2-carboxamide
CID 121119568
N,N-dibenzyl-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064379
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 121064314
methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 91660283
N-(4-butylphenyl)-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064337
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 121064311
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 121064318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile (CID 131067975) is 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile is CCc1cc(=O)n(CC(Cl)C#N)cn1.
What is the InChIKey of 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile?
The InChIKey is LANHMZOBUVXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-2-8-3-9(14)13(6-12-8)5-7(10)4-11/h3,6-7H,2,5H2,1H3.
What are the key properties of 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile?
2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile has a molecular weight of 211.65 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-ethyl-6-oxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 131067975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).