methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

C20H17N3O3S — CID 570377

IUPACmethyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H17N3O3S/c1-13-12-16(19(25)26-2)23-20(21-13)27-17-11-7-6-10-15(17)22-18(24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,24)
InChIKeyJNWOFYVNIOHSLL-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.98
Rot. Bonds5

About methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate (PubChem CID 570377) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
PubChem CID570377
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H17N3O3S/c1-13-12-16(19(25)26-2)23-20(21-13)27-17-11-7-6-10-15(17)22-18(24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,24)
InChIKeyJNWOFYVNIOHSLL-UHFFFAOYSA-N
XLogP3.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate (CID 570377) is methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccccc2)n1.
What is the InChIKey of methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The InChIKey is JNWOFYVNIOHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-12-16(19(25)26-2)23-20(21-13)27-17-11-7-6-10-15(17)22-18(24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,24).
What are the key properties of methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzamidophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 570377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).