3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile

C15H15N3O2 — CID 5276668

IUPAC3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile
SMILESCc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h4-7,9H,2-3,10H2,1H3,(H,17,19,20)
InChIKeyRJGDAEZGHFNQQE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.35
Rot. Bonds4

About 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile

3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile (PubChem CID 5276668) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile
PubChem CID5276668
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile
SMILESCc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h4-7,9H,2-3,10H2,1H3,(H,17,19,20)
InChIKeyRJGDAEZGHFNQQE-UHFFFAOYSA-N
XLogP1.35
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile (CID 5276668) is 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile is Cc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile?
The InChIKey is RJGDAEZGHFNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h4-7,9H,2-3,10H2,1H3,(H,17,19,20).
What are the key properties of 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile?
3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile has a molecular weight of 269.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 5276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).