2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

C14H12ClN3O — CID 11242782

IUPAC2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCCc1cnc(Cl)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C14H12ClN3O/c1-2-10-8-17-14(15)18(13(10)19)9-12-6-4-3-5-11(12)7-16/h3-6,8H,2,9H2,1H3
InChIKeySGNPZLMQGBTWDH-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.38
Rot. Bonds3

About 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 11242782) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID11242782
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCCc1cnc(Cl)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C14H12ClN3O/c1-2-10-8-17-14(15)18(13(10)19)9-12-6-4-3-5-11(12)7-16/h3-6,8H,2,9H2,1H3
InChIKeySGNPZLMQGBTWDH-UHFFFAOYSA-N
XLogP2.38
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11414643
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 50941641
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
4-chloro-2-[(2-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 129127751
ethane;2-[[2-(ethylamino)-6-oxo-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyrimidin-1-yl]methyl]benzonitrile
CID 143550039
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663
2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile
CID 50941741
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 11242782) is 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is CCc1cnc(Cl)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is SGNPZLMQGBTWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-2-10-8-17-14(15)18(13(10)19)9-12-6-4-3-5-11(12)7-16/h3-6,8H,2,9H2,1H3.
What are the key properties of 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 11242782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).