2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile

C21H21N5O3 — CID 166100327

IUPAC2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
SMILESCOc1c(C=O)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H21N5O3/c1-13(20-24-17(12-27)19(29-4)21(28)26(20)3)18(15-10-23-25(2)11-15)16-8-6-5-7-14(16)9-22/h5-8,10-13,18H,1-4H3
InChIKeyGLPZDYNZTBAGTQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile

2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile (PubChem CID 166100327) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
PubChem CID166100327
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
SMILESCOc1c(C=O)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C21H21N5O3/c1-13(20-24-17(12-27)19(29-4)21(28)26(20)3)18(15-10-23-25(2)11-15)16-8-6-5-7-14(16)9-22/h5-8,10-13,18H,1-4H3
InChIKeyGLPZDYNZTBAGTQ-UHFFFAOYSA-N
XLogP2.14
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile?
The IUPAC name of 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile (CID 166100327) is 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile.
What is the SMILES notation for 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile?
The canonical SMILES for 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile is COc1c(C=O)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile?
The InChIKey is GLPZDYNZTBAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13(20-24-17(12-27)19(29-4)21(28)26(20)3)18(15-10-23-25(2)11-15)16-8-6-5-7-14(16)9-22/h5-8,10-13,18H,1-4H3.
What are the key properties of 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile?
2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile has a molecular weight of 391.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile is sourced from PubChem (CID 166100327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).