3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile

C15H15N3O2 — CID 79366036

IUPAC3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
SMILESCOc1nc(C)cc(=O)n1CC(C#N)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-11-8-14(19)18(15(17-11)20-2)10-13(9-16)12-6-4-3-5-7-12/h3-8,13H,10H2,1-2H3
InChIKeyZCUXKXOCTCWJNJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.87
Rot. Bonds4

About 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile

3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile (PubChem CID 79366036) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
PubChem CID79366036
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
SMILESCOc1nc(C)cc(=O)n1CC(C#N)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-11-8-14(19)18(15(17-11)20-2)10-13(9-16)12-6-4-3-5-7-12/h3-8,13H,10H2,1-2H3
InChIKeyZCUXKXOCTCWJNJ-UHFFFAOYSA-N
XLogP1.87
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile (CID 79366036) is 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile is COc1nc(C)cc(=O)n1CC(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
The InChIKey is ZCUXKXOCTCWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-8-14(19)18(15(17-11)20-2)10-13(9-16)12-6-4-3-5-7-12/h3-8,13H,10H2,1-2H3.
What are the key properties of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile?
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile has a molecular weight of 269.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 79366036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).