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

C19H15N3O2 — CID 90908861

IUPAC3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCn1c(=O)cc(Cc2cccc(-c3cccc(C#N)c3)c2)[nH]c1=O
InChIInChI=1S/C19H15N3O2/c1-22-18(23)11-17(21-19(22)24)10-13-4-2-6-15(8-13)16-7-3-5-14(9-16)12-20/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyOJAGDOWSFRXBHF-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.20
Rot. Bonds3

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

3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile (PubChem CID 90908861) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile
PubChem CID90908861
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCn1c(=O)cc(Cc2cccc(-c3cccc(C#N)c3)c2)[nH]c1=O
InChIInChI=1S/C19H15N3O2/c1-22-18(23)11-17(21-19(22)24)10-13-4-2-6-15(8-13)16-7-3-5-14(9-16)12-20/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyOJAGDOWSFRXBHF-UHFFFAOYSA-N
XLogP2.20
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 24734425
3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 58602962
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
CID 118717080
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
CID 81445342
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
3-(3-naphthalen-1-yl-2,4-dioxo-1H-quinazolin-7-yl)benzonitrile
CID 175627262
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
1-[1-[4-(3-cyanophenyl)phenyl]ethyl]-3-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]urea
CID 166355311
3-[4-[(3-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142060
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile (CID 90908861) is 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile is Cn1c(=O)cc(Cc2cccc(-c3cccc(C#N)c3)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The InChIKey is OJAGDOWSFRXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-22-18(23)11-17(21-19(22)24)10-13-4-2-6-15(8-13)16-7-3-5-14(9-16)12-20/h2-9,11H,10H2,1H3,(H,21,24).
What are the key properties of 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile?
3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 90908861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).