methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate

C19H17N3O2S — CID 14171547

IUPACmethyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(-c2ccccc2)nc1SC
InChIInChI=1S/C19H17N3O2S/c1-24-19(23)15-17(20-14-11-7-4-8-12-14)21-16(22-18(15)25-2)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,20,21,22)
InChIKeyLAOGAYFCRMHDFE-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.40
Rot. Bonds5

About methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate

methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 14171547) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
PubChem CID14171547
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Namemethyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(-c2ccccc2)nc1SC
InChIInChI=1S/C19H17N3O2S/c1-24-19(23)15-17(20-14-11-7-4-8-12-14)21-16(22-18(15)25-2)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,20,21,22)
InChIKeyLAOGAYFCRMHDFE-UHFFFAOYSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate (CID 14171547) is methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate is COC(=O)c1c(Nc2ccccc2)nc(-c2ccccc2)nc1SC.
What is the InChIKey of methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is LAOGAYFCRMHDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-24-19(23)15-17(20-14-11-7-4-8-12-14)21-16(22-18(15)25-2)13-9-5-3-6-10-13/h3-12H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate?
methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 14171547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).