4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid

C24H28N4O2S — CID 46854601

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
SMILESCCCCN(C)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C24H28N4O2S/c1-3-4-15-28(2)24-26-21(25-16-18-11-7-5-8-12-18)20(23(29)30)22(27-24)31-17-19-13-9-6-10-14-19/h5-14H,3-4,15-17H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyFMYRQUPIDVJTCM-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.32
Rot. Bonds11

About 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid

4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 46854601) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
PubChem CID46854601
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
SMILESCCCCN(C)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C24H28N4O2S/c1-3-4-15-28(2)24-26-21(25-16-18-11-7-5-8-12-18)20(23(29)30)22(27-24)31-17-19-13-9-6-10-14-19/h5-14H,3-4,15-17H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyFMYRQUPIDVJTCM-UHFFFAOYSA-N
XLogP5.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.32
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-[(3-Methylphenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
CID 1474605
N-benzyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4372899

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid (CID 46854601) is 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid is CCCCN(C)c1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is FMYRQUPIDVJTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-4-15-28(2)24-26-21(25-16-18-11-7-5-8-12-18)20(23(29)30)22(27-24)31-17-19-13-9-6-10-14-19/h5-14H,3-4,15-17H2,1-2H3,(H,29,30)(H,25,26,27).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 436.58 g/mol, XLogP of 5.32, 11 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-[butyl(methyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).