4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid

C20H19N3O2S2 — CID 46854103

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-22-17(21-12-14-8-4-2-5-9-14)16(19(24)25)18(23-20)27-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRDAVAKUIHXROOP-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.80
Rot. Bonds8

About 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid

4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 46854103) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID46854103
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C20H19N3O2S2/c1-26-20-22-17(21-12-14-8-4-2-5-9-14)16(19(24)25)18(23-20)27-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRDAVAKUIHXROOP-UHFFFAOYSA-N
XLogP4.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.80
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-(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-[(3-Methylphenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
CID 1474605
4-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 46854103) is 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is RDAVAKUIHXROOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-26-20-22-17(21-12-14-8-4-2-5-9-14)16(19(24)25)18(23-20)27-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 397.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).