(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile

C14H12ClN3 — CID 134967256

IUPAC(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile
SMILESN#C[C@@H](CCc1ccccc1)c1cnc(Cl)nc1
InChIInChI=1S/C14H12ClN3/c15-14-17-9-13(10-18-14)12(8-16)7-6-11-4-2-1-3-5-11/h1-5,9-10,12H,6-7H2/t12-/m1/s1
InChIKeyXTQUCTSIMAKIRJ-GFCCVEGCSA-N
MW257.72 g/mol
LogP3.37
Rot. Bonds4

About (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile

(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile (PubChem CID 134967256) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile
PubChem CID134967256
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile
SMILESN#C[C@@H](CCc1ccccc1)c1cnc(Cl)nc1
InChIInChI=1S/C14H12ClN3/c15-14-17-9-13(10-18-14)12(8-16)7-6-11-4-2-1-3-5-11/h1-5,9-10,12H,6-7H2/t12-/m1/s1
InChIKeyXTQUCTSIMAKIRJ-GFCCVEGCSA-N
XLogP3.37
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
1-(2-chloropyrimidin-5-yl)-3-phenylpropan-1-ol
CID 172550907
4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]butanenitrile
CID 162534778
2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
CID 82137101
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
CID 82137906
2-amino-4-phenylbutanenitrile
CID 11159479
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
2-(4-chloroanilino)-4-phenylbutanenitrile
CID 55129359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile?
The IUPAC name of (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile (CID 134967256) is (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile.
What is the SMILES notation for (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile?
The canonical SMILES for (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile is N#C[C@@H](CCc1ccccc1)c1cnc(Cl)nc1.
What is the InChIKey of (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile?
The InChIKey is XTQUCTSIMAKIRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-14-17-9-13(10-18-14)12(8-16)7-6-11-4-2-1-3-5-11/h1-5,9-10,12H,6-7H2/t12-/m1/s1.
What are the key properties of (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile?
(2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile has a molecular weight of 257.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloropyrimidin-5-yl)-4-phenylbutanenitrile is sourced from PubChem (CID 134967256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).