2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

C9H10ClN3O — CID 114581786

IUPAC2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCC(C#N)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H10ClN3O/c1-3-7(5-11)13-6(2)12-8(10)4-9(13)14/h4,7H,3H2,1-2H3
InChIKeyNUCKOOUGVZWPOA-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.68
Rot. Bonds2

About 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114581786) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114581786
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCC(C#N)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H10ClN3O/c1-3-7(5-11)13-6(2)12-8(10)4-9(13)14/h4,7H,3H2,1-2H3
InChIKeyNUCKOOUGVZWPOA-UHFFFAOYSA-N
XLogP1.68
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile (CID 114581786) is 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is CCC(C#N)n1c(C)nc(Cl)cc1=O.
What is the InChIKey of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is NUCKOOUGVZWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-3-7(5-11)13-6(2)12-8(10)4-9(13)14/h4,7H,3H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile?
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 211.65 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114581786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).