6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile

C9H11N3O — CID 899995

IUPAC6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)ncn1C(C)C
InChIInChI=1S/C9H11N3O/c1-6(2)12-5-11-9(13)8(4-10)7(12)3/h5-6H,1-3H3
InChIKeyGNRVOCFRXXHTJF-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.00
Rot. Bonds1

About 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile

6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile (PubChem CID 899995) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile
PubChem CID899995
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)ncn1C(C)C
InChIInChI=1S/C9H11N3O/c1-6(2)12-5-11-9(13)8(4-10)7(12)3/h5-6H,1-3H3
InChIKeyGNRVOCFRXXHTJF-UHFFFAOYSA-N
XLogP1.00
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile (CID 899995) is 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile is Cc1c(C#N)c(=O)ncn1C(C)C.
What is the InChIKey of 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile?
The InChIKey is GNRVOCFRXXHTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-6(2)12-5-11-9(13)8(4-10)7(12)3/h5-6H,1-3H3.
What are the key properties of 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile?
6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-propan-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 899995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).