2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile

C7H5Cl2N3O — CID 114583067

IUPAC2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile
SMILESCC(C#N)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H5Cl2N3O/c1-4(2-10)12-3-11-6(9)5(8)7(12)13/h3-4H,1H3
InChIKeyMIRNJDVDGKBVNS-UHFFFAOYSA-N
MW218.04 g/mol
LogP1.63
Rot. Bonds1

About 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile

2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile (PubChem CID 114583067) has the molecular formula C7H5Cl2N3O and a molecular weight of 218.04 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile
PubChem CID114583067
Molecular FormulaC7H5Cl2N3O
Molecular Weight218.04 g/mol
Exact Mass216.98
IUPAC Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile
SMILESCC(C#N)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H5Cl2N3O/c1-4(2-10)12-3-11-6(9)5(8)7(12)13/h3-4H,1H3
InChIKeyMIRNJDVDGKBVNS-UHFFFAOYSA-N
XLogP1.63
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dichloro-3-(4-methylpentan-2-yl)pyrimidin-4-one
CID 130519559
5,6-dichloro-3-(propan-2-yloxymethyl)pyrimidin-4-one
CID 130551563
5-bromo-6-chloro-3-propan-2-ylpyrimidin-4-one
CID 114583536
1-[(4,5-dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropane-1-carbonitrile
CID 164646018
5,6-dichloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582971
5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
CID 114583206
5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
CID 114583014
2-(1-oxoisoquinolin-2-yl)propanenitrile
CID 13210714
5,6-dichloro-3-(2-methoxyethyl)pyrimidin-4-one
CID 114583146
3-but-3-en-2-yl-6-chloro-5-methoxypyrimidin-4-one
CID 114585139
6-chloro-5-fluoro-3-methylpyrimidin-4-one
CID 133060787
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114582538

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile (CID 114583067) is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile is CC(C#N)n1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile?
The InChIKey is MIRNJDVDGKBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3O/c1-4(2-10)12-3-11-6(9)5(8)7(12)13/h3-4H,1H3.
What are the key properties of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile?
2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile has a molecular weight of 218.04 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 114583067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).