(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide

C9H9ClN4O — CID 99718316

IUPAC(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide
SMILESCN(C)C(=O)[C@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C9H9ClN4O/c1-14(2)9(15)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,1-2H3/t6-/m1/s1
InChIKeyNQSZPTXBUJLCRP-ZCFIWIBFSA-N
MW224.65 g/mol
LogP0.83
Rot. Bonds2

About (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide

(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide (PubChem CID 99718316) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide.

Molecular Properties

Compound Name(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide
PubChem CID99718316
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide
SMILESCN(C)C(=O)[C@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C9H9ClN4O/c1-14(2)9(15)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,1-2H3/t6-/m1/s1
InChIKeyNQSZPTXBUJLCRP-ZCFIWIBFSA-N
XLogP0.83
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide?
The IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide (CID 99718316) is (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide.
What is the SMILES notation for (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide?
The canonical SMILES for (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide is CN(C)C(=O)[C@H](C#N)c1cc(Cl)ncn1.
What is the InChIKey of (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide?
The InChIKey is NQSZPTXBUJLCRP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-14(2)9(15)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,1-2H3/t6-/m1/s1.
What are the key properties of (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide?
(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide has a molecular weight of 224.65 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide is sourced from PubChem (CID 99718316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).