3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C7H7N3O2 — CID 162787545

IUPAC3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(=O)n(C)c(=O)c1C#N
InChIInChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)10(2)7(12)9-4/h1-2H3,(H,9,12)
InChIKeyOGMUSJTXDSBDEN-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.75
Rot. Bonds

About 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162787545) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID162787545
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(=O)n(C)c(=O)c1C#N
InChIInChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)10(2)7(12)9-4/h1-2H3,(H,9,12)
InChIKeyOGMUSJTXDSBDEN-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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Related Compounds

3,5,6-Trimethyluracil
CID 98786
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 351378
1,6-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 14566662
4-(Ethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 12418534
1,5,6-Trimethyluracil
CID 22223251
1-Cyclopropyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 125449199
6-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 13352862
(Z)-N-carbamoyl-2-cyano-3-(dimethylamino)but-2-enamide
CID 133628833
6-Methyluracil-5-carbonitrile oxide
CID 139266843
1,3-Dimethyl-2,6-dioxopyrimidine-4,5-dicarbonitrile
CID 12205688
1,3,6-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 12699236
1,5,6-Trimethyl-3-(methylaminomethyl)pyrimidine-2,4-dione
CID 21355248

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 162787545) is 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(=O)n(C)c(=O)c1C#N.
What is the InChIKey of 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is OGMUSJTXDSBDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-4-5(3-8)6(11)10(2)7(12)9-4/h1-2H3,(H,9,12).
What are the key properties of 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
3,6-dimethyl-2,4-dioxo-1H-pyrimidine-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 3,6-dimethyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162787545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).