4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid

C19H17N3O2S2 — CID 46854264

IUPAC4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(Nc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H17N3O2S2/c1-25-19-21-16(20-14-10-6-3-7-11-14)15(18(23)24)17(22-19)26-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyOYDMEZPHHQQRPV-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.93
Rot. Bonds7

About 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid

4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 46854264) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID46854264
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(Nc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H17N3O2S2/c1-25-19-21-16(20-14-10-6-3-7-11-14)15(18(23)24)17(22-19)26-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyOYDMEZPHHQQRPV-UHFFFAOYSA-N
XLogP4.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzylamino)-6-(benzylthio)-2-(octylthio)pyrimidine-5-carboxylic Acid
CID 11504194
4-(Benzylamino)-6-(benzylthio)-2-(butylthio)pyrimidine-5-carboxylic Acid
CID 11561245
4,6-Bis(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 16040328
4-(Benzylamino)-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854103
4-(Benzylthio)-2-(methylthio)-6-(2-phenethylamino)pyrimidine-5-carboxylic Acid
CID 46854265
4-(Benzylthio)-2-(methylthio)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854432
4-(Benzylthio)-2-(methylthio)-6-(3-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854433
4-(Benzylthio)-6-(cyclohexylmethylamino)-2-(methylthio)pyrimidine-5-carboxylic acid
CID 46854438
4-(Benzylamino)-6-(benzylthio)-2-(butylamino)pyrimidine-5-carboxylic Acid
CID 46854599
4-(Benzylamino)-6-(benzylthio)-2-(heptylamino)pyrimidine-5-carboxylic Acid
CID 46854600
4-(Benzylamino)-6-(benzylthio)-2-(N-butyl-N-methylamino)-pyrimidine-5-carboxylic Acid
CID 46854601
4-(Benzylthio)-2-(methylthio)-6-(4-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854434

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 46854264) is 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(Nc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is OYDMEZPHHQQRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-25-19-21-16(20-14-10-6-3-7-11-14)15(18(23)24)17(22-19)26-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 383.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).