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

C21H21N3O2S2 — CID 46854265

IUPAC4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C21H21N3O2S2/c1-27-21-23-18(22-13-12-15-8-4-2-5-9-15)17(20(25)26)19(24-21)28-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOVKYMGOJMAJVRA-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.84
Rot. Bonds9

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

4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854265) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
PubChem CID46854265
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C21H21N3O2S2/c1-27-21-23-18(22-13-12-15-8-4-2-5-9-15)17(20(25)26)19(24-21)28-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyOVKYMGOJMAJVRA-UHFFFAOYSA-N
XLogP4.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 15979338
4-(benzylamino)-6-benzylsulfanyl-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979333
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979457
N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 15979683
2-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 3289360
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 16770810
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
2,6-dimethyl-4-(2-phenylethylamino)pyridine-3-carboxylic acid
CID 81051961
11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2015504
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
7-(benzylamino)-5-benzylsulfanylthieno[3,2-b]pyridine-6-carboxylic acid
CID 15951100

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid (CID 46854265) is 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid is CSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is OVKYMGOJMAJVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-27-21-23-18(22-13-12-15-8-4-2-5-9-15)17(20(25)26)19(24-21)28-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid?
4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 411.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).