2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile

C13H10ClN3O2 — CID 69301625

IUPAC2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile
SMILESCn1c(=O)[nH]c(Cl)c(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-17-12(18)10(11(14)16-13(17)19)6-8-4-2-3-5-9(8)7-15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMEQXJBGDENEAOD-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.19
Rot. Bonds2

About 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile

2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile (PubChem CID 69301625) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile
PubChem CID69301625
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile
SMILESCn1c(=O)[nH]c(Cl)c(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-17-12(18)10(11(14)16-13(17)19)6-8-4-2-3-5-9(8)7-15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMEQXJBGDENEAOD-UHFFFAOYSA-N
XLogP1.19
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 119031105
2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 143785897
2-[(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)methyl]benzonitrile
CID 46833770
2-[(6-amino-2,3-dichlorophenyl)methyl]benzonitrile
CID 70611395
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
CID 166100100
(2-cyanophenyl)methyl methanesulfonate
CID 107936439
2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
CID 166100090
3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 675286
2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
CID 1435106

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile (CID 69301625) is 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile is Cn1c(=O)[nH]c(Cl)c(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile?
The InChIKey is MEQXJBGDENEAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-17-12(18)10(11(14)16-13(17)19)6-8-4-2-3-5-9(8)7-15/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile?
2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile has a molecular weight of 275.70 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 69301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).