N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

C14H13N3O3S — CID 20913568

IUPACN-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C14H13N3O3S/c1-8-10(6-15-14(16-8)21-2)13(18)17-9-3-4-11-12(5-9)20-7-19-11/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyRCOYEGSLGOATPW-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.49
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 20913568) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID20913568
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C14H13N3O3S/c1-8-10(6-15-14(16-8)21-2)13(18)17-9-3-4-11-12(5-9)20-7-19-11/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyRCOYEGSLGOATPW-UHFFFAOYSA-N
XLogP2.49
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
CID 46345478
N-(1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
CID 100752853
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504338
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpyrimidine-5-carboxamide
CID 110863326
N-(1,3-benzodioxol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136523125
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
N-(1,3-benzodioxol-5-yl)-2-piperidin-1-yl-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 91952513
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (CID 20913568) is N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is RCOYEGSLGOATPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-10(6-15-14(16-8)21-2)13(18)17-9-3-4-11-12(5-9)20-7-19-11/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 303.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 20913568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).