1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C14H11N3O3S — CID 95920264

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ncn(Cc2ccc3c(c2)OCO3)c(=O)c1C#N
InChIInChI=1S/C14H11N3O3S/c1-21-13-10(5-15)14(18)17(7-16-13)6-9-2-3-11-12(4-9)20-8-19-11/h2-4,7H,6,8H2,1H3
InChIKeyRLPPCRAQMGIEOD-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.61
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 95920264) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID95920264
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ncn(Cc2ccc3c(c2)OCO3)c(=O)c1C#N
InChIInChI=1S/C14H11N3O3S/c1-21-13-10(5-15)14(18)17(7-16-13)6-9-2-3-11-12(4-9)20-8-19-11/h2-4,7H,6,8H2,1H3
InChIKeyRLPPCRAQMGIEOD-UHFFFAOYSA-N
XLogP1.61
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022313
1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 82479327
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
CID 39796820
[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine
CID 24765273
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118342
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 95920264) is 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1ncn(Cc2ccc3c(c2)OCO3)c(=O)c1C#N.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is RLPPCRAQMGIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-21-13-10(5-15)14(18)17(7-16-13)6-9-2-3-11-12(4-9)20-8-19-11/h2-4,7H,6,8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 301.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95920264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).