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

C20H25N3O2S2 — CID 46854438

IUPAC4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCC2CCCCC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C20H25N3O2S2/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/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyKPBUHTOQTGBQTG-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.18
Rot. Bonds8

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

4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 46854438) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID46854438
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCC2CCCCC2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C20H25N3O2S2/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/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyKPBUHTOQTGBQTG-UHFFFAOYSA-N
XLogP5.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.18
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-(3-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854433
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-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264
4-(Benzylthio)-2-(methylthio)-6-(4-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854434
4-(Benzylthio)-6-(cyclopropylamino)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854437

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 46854438) is 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(NCC2CCCCC2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is KPBUHTOQTGBQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/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/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 403.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).