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

C19H18N4O2S2 — CID 46854434

IUPAC4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccncc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-13-7-9-20-10-8-13)15(18(24)25)17(23-19)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRXEDZNULEFHWHJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.20
Rot. Bonds8

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

4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854434) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID46854434
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccncc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-13-7-9-20-10-8-13)15(18(24)25)17(23-19)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRXEDZNULEFHWHJ-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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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (CID 46854434) is 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is CSc1nc(NCc2ccncc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is RXEDZNULEFHWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-26-19-22-16(21-11-13-7-9-20-10-8-13)15(18(24)25)17(23-19)27-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
4-benzylsulfanyl-2-methylsulfanyl-6-(pyridin-4-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-4-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).