(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile

C13H10ClN3O — CID 146674037

IUPAC(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile
SMILESCOc1ccccc1[C@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C13H10ClN3O/c1-18-12-5-3-2-4-9(12)10(7-15)11-6-13(14)17-8-16-11/h2-6,8,10H,1H3/t10-/m0/s1
InChIKeyPRPIIMVMADPRDG-JTQLQIEISA-N
MW259.70 g/mol
LogP2.79
Rot. Bonds3

About (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile

(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile (PubChem CID 146674037) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile
PubChem CID146674037
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile
SMILESCOc1ccccc1[C@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C13H10ClN3O/c1-18-12-5-3-2-4-9(12)10(7-15)11-6-13(14)17-8-16-11/h2-6,8,10H,1H3/t10-/m0/s1
InChIKeyPRPIIMVMADPRDG-JTQLQIEISA-N
XLogP2.79
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
2-(2-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092784
2-(5-hydroxy-3-pyridinyl)-2-(2-methoxyphenyl)acetonitrile
CID 15369624
2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 68686694
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
(2-methoxyphenyl)-(6-methoxypyrimidin-4-yl)methanol
CID 102950226
ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
CID 129386184
4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine
CID 129496758
(2S)-2-(6-chloropyrimidin-4-yl)-2-cyano-N,N-dimethylacetamide
CID 99718316
3-amino-2-(2-methoxyphenyl)propanenitrile
CID 82503443
4-chloro-6-(1-fluoroethyl)pyrimidine
CID 83854100
3-chloro-8-methoxyisoquinoline
CID 14589577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile (CID 146674037) is (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile is COc1ccccc1[C@H](C#N)c1cc(Cl)ncn1.
What is the InChIKey of (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile?
The InChIKey is PRPIIMVMADPRDG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-18-12-5-3-2-4-9(12)10(7-15)11-6-13(14)17-8-16-11/h2-6,8,10H,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile?
(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile has a molecular weight of 259.70 g/mol, XLogP of 2.79, 3 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-(2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 146674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).