methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C20H19N3O2S2 — CID 46854749

IUPACmethyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(SC)nc1SCc1ccccc1
InChIInChI=1S/C20H19N3O2S2/c1-25-19(24)16-17(21-15-11-7-4-8-12-15)22-20(26-2)23-18(16)27-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,21,22,23)
InChIKeyFGDHHGCIDWECDR-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.02
Rot. Bonds7

About methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 46854749) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID46854749
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Namemethyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(SC)nc1SCc1ccccc1
InChIInChI=1S/C20H19N3O2S2/c1-25-19(24)16-17(21-15-11-7-4-8-12-15)22-20(26-2)23-18(16)27-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,21,22,23)
InChIKeyFGDHHGCIDWECDR-UHFFFAOYSA-N
XLogP5.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
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)-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-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264
4-(Benzylamino)-6-(benzylthio)-2-(dibutylamino)pyrimidine-5-carboxylic Acid
CID 46854602
methyl 4-methylsulfanyl-5-oxo-2-phenyl-8H-pyrido[2,3-d]pyrimidine-7-carboxylate
CID 686737
1-(4-Methylsulfanyl-2-phenyl-6-{[3-(trifluoromethyl)-phenyl]amino}pyrimidin-5-yl)ethan-1-one
CID 167993351

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 46854749) is methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is COC(=O)c1c(Nc2ccccc2)nc(SC)nc1SCc1ccccc1.
What is the InChIKey of methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is FGDHHGCIDWECDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-25-19(24)16-17(21-15-11-7-4-8-12-15)22-20(26-2)23-18(16)27-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 397.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 46854749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).