(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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Related Compounds

Acetic acid, 2-(6-chloropyrimidin-4-yl)-2-cyano-, ethyl ester
CID 567028
ethyl (2S)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
CID 7299980
2-(6-Chloro-pyrimidin-4-yl)-2-cyano-N,N-dimethyl-acetamide
CID 86623946
1-(4-(6-Chloropyrimidin-4-yl)piperidin-1-yl)ethan-1-one
CID 88890387
tert-Butyl 2-(6-Chloro-4-pyrimidinyl)-2-cyanoacetate
CID 117858718
2-(6-Chloropyrimidin-4-yl)acetamide
CID 153920199
4-chloro-6-(2-fluoropropan-2-yl)pyrimidine;6-(2-fluoropropan-2-yl)-5H-pyrimidin-4-one
CID 157865326
1-(6-Chloropyrimidin-4-yl)cyclopropane-1-carboxamide
CID 171758525
2-(6-Chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)propanamide
CID 175604726
ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
CID 7299979
(2R)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide
CID 99718315
2-(6-Chloropyrimidin-4-yl)propanediamide
CID 100761666

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).