4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

C19H18N4O2S2 — CID 46854433

IUPAC4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2cccnc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-14-8-5-9-20-10-14)15(18(24)25)17(23-19)27-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyIAWJVKHNXLKFMR-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.20
Rot. Bonds8

About 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854433) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID46854433
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2cccnc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-14-8-5-9-20-10-14)15(18(24)25)17(23-19)27-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyIAWJVKHNXLKFMR-UHFFFAOYSA-N
XLogP4.20
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(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)-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-[(3-Methylphenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
CID 1474605
4-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264
4-(Benzylthio)-2-(methylthio)-6-(4-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854434

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (CID 46854433) is 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is CSc1nc(NCc2cccnc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is IAWJVKHNXLKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-14-8-5-9-20-10-14)15(18(24)25)17(23-19)27-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).