4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile

C15H15N3O — CID 114481389

IUPAC4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(=O)n(Cc2ccc(C#N)cc2C)c(C)n1
InChIInChI=1S/C15H15N3O/c1-10-6-13(8-16)4-5-14(10)9-18-12(3)17-11(2)7-15(18)19/h4-7H,9H2,1-3H3
InChIKeyUAOIMHYPSYTMCT-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.09
Rot. Bonds2

About 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile

4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114481389) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114481389
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(=O)n(Cc2ccc(C#N)cc2C)c(C)n1
InChIInChI=1S/C15H15N3O/c1-10-6-13(8-16)4-5-14(10)9-18-12(3)17-11(2)7-15(18)19/h4-7H,9H2,1-3H3
InChIKeyUAOIMHYPSYTMCT-UHFFFAOYSA-N
XLogP2.09
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
N-(3-cyanophenyl)-2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 63768495
[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
CID 63770082
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile (CID 114481389) is 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(=O)n(Cc2ccc(C#N)cc2C)c(C)n1.
What is the InChIKey of 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is UAOIMHYPSYTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-6-13(8-16)4-5-14(10)9-18-12(3)17-11(2)7-15(18)19/h4-7H,9H2,1-3H3.
What are the key properties of 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).