2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile

C6H4ClN3O — CID 114582029

IUPAC2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)cc1=O
InChIInChI=1S/C6H4ClN3O/c7-5-3-6(11)10(2-1-8)4-9-5/h3-4H,2H2
InChIKeyGPAZTYROQAQKNH-UHFFFAOYSA-N
MW169.57 g/mol
LogP0.42
Rot. Bonds1

About 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile

2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 114582029) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID114582029
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)cc1=O
InChIInChI=1S/C6H4ClN3O/c7-5-3-6(11)10(2-1-8)4-9-5/h3-4H,2H2
InChIKeyGPAZTYROQAQKNH-UHFFFAOYSA-N
XLogP0.42
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-3-methylpyrimidin-4(3H)-one
CID 4366471
2-(6-Oxo-1,6-dihydropyrimidin-1-yl)acetonitrile
CID 45087635
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
6-Chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582310
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
6-Chloro-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
CID 130526694
2-(1,6-Dihydro-6-oxopyrimidin-1-yl)ethyl chloride
CID 19772555
6-Chloro-3-ethyl-2-methylpyrimidin-4-one
CID 114581811
6-Chloro-3-isopropylpyrimidin-4(3h)-one
CID 114582242
2,6-Dichloro-3-ethyl-4(3h)-pyrimidinone
CID 118483166

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile (CID 114582029) is 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile is N#CCn1cnc(Cl)cc1=O.
What is the InChIKey of 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is GPAZTYROQAQKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c7-5-3-6(11)10(2-1-8)4-9-5/h3-4H,2H2.
What are the key properties of 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 169.57 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 114582029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).