5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile

C6H5N3O2 — CID 54330609

IUPAC5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile
SMILESCc1c(C#N)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O2/c1-3-4(2-7)8-6(11)9-5(3)10/h1H3,(H2,8,9,10,11)
InChIKeySYBNDVDVTYSHRH-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.76
Rot. Bonds

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

5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile (PubChem CID 54330609) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile
PubChem CID54330609
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile
SMILESCc1c(C#N)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O2/c1-3-4(2-7)8-6(11)9-5(3)10/h1H3,(H2,8,9,10,11)
InChIKeySYBNDVDVTYSHRH-UHFFFAOYSA-N
XLogP-0.76
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dimethyluracil
CID 96031
6-Aminothymine
CID 65245
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
1,5,6-Trimethyluracil
CID 22223251
6-Methyl-5-(trifluoromethyl)pyrimidine-2,4-diol
CID 67893557
5-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 68408410
3-fluoro-5,6-dimethyl-1H-pyrimidine-2,4-dione
CID 88845333
6-(Difluoromethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126849411
6-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 4594679
6-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 13352862
6-Methyluracil-5-carbonitrile oxide
CID 139266843

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile (CID 54330609) is 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile is Cc1c(C#N)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is SYBNDVDVTYSHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c1-3-4(2-7)8-6(11)9-5(3)10/h1H3,(H2,8,9,10,11).
What are the key properties of 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile?
5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 151.12 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 54330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).