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

C6H4ClN3O2 — CID 119031105

IUPAC6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCn1c(=O)[nH]c(Cl)c(C#N)c1=O
InChIInChI=1S/C6H4ClN3O2/c1-10-5(11)3(2-8)4(7)9-6(10)12/h1H3,(H,9,12)
InChIKeyNRGGSKQJLCNFET-UHFFFAOYSA-N
MW185.57 g/mol
LogP-0.40
Rot. Bonds

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

6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 119031105) has the molecular formula C6H4ClN3O2 and a molecular weight of 185.57 g/mol. Its IUPAC name is 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID119031105
Molecular FormulaC6H4ClN3O2
Molecular Weight185.57 g/mol
Exact Mass185.00
IUPAC Name6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCn1c(=O)[nH]c(Cl)c(C#N)c1=O
InChIInChI=1S/C6H4ClN3O2/c1-10-5(11)3(2-8)4(7)9-6(10)12/h1H3,(H,9,12)
InChIKeyNRGGSKQJLCNFET-UHFFFAOYSA-N
XLogP-0.40
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 119031105) is 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is Cn1c(=O)[nH]c(Cl)c(C#N)c1=O.
What is the InChIKey of 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NRGGSKQJLCNFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O2/c1-10-5(11)3(2-8)4(7)9-6(10)12/h1H3,(H,9,12).
What are the key properties of 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 185.57 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 119031105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).