1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile

C7H7N3O2 — CID 14566662

IUPAC1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)[nH]c(=O)n1C
InChIInChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)9-7(12)10(4)2/h1-2H3,(H,9,11,12)
InChIKeyKKMBCMVGVAEMEF-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.75
Rot. Bonds

About 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile

1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 14566662) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID14566662
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1c(C#N)c(=O)[nH]c(=O)n1C
InChIInChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)9-7(12)10(4)2/h1-2H3,(H,9,11,12)
InChIKeyKKMBCMVGVAEMEF-UHFFFAOYSA-N
XLogP-0.75
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 14566662) is 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile is Cc1c(C#N)c(=O)[nH]c(=O)n1C.
What is the InChIKey of 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KKMBCMVGVAEMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)9-7(12)10(4)2/h1-2H3,(H,9,11,12).
What are the key properties of 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile?
1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 165.15 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 14566662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).