4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid

C17H15N3O2S2 — CID 46854747

IUPAC4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccccc2)c(C(=O)O)c(-c2cccs2)n1
InChIInChI=1S/C17H15N3O2S2/c1-23-17-19-14(12-8-5-9-24-12)13(16(21)22)15(20-17)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyRABULGLKUWBXPU-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.24
Rot. Bonds6

About 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid

4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid (PubChem CID 46854747) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
PubChem CID46854747
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCSc1nc(NCc2ccccc2)c(C(=O)O)c(-c2cccs2)n1
InChIInChI=1S/C17H15N3O2S2/c1-23-17-19-14(12-8-5-9-24-12)13(16(21)22)15(20-17)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyRABULGLKUWBXPU-UHFFFAOYSA-N
XLogP4.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389807
3-Fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 135380572
5-[6-[2-(2,6-Difluorophenyl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
CID 135381309
5-[6-[2-(4-Methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
CID 146624138
Ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
4-[(3-Fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 16773156
4-[(4-Fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 16777625
2-Chloro-4-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 21220668
Ethyl 2-phenyl-4-pyrrolidin-1-yl-6-thiophen-2-ylpyrimidine-5-carboxylate
CID 58095558
5-[6-(3-Phenylpropylamino)-2-pyridinyl]thiophene-2-carboxylic acid
CID 58657078
Ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate
CID 59517588
Ethyl 4-(dimethylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate
CID 59517804

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid (CID 46854747) is 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid is CSc1nc(NCc2ccccc2)c(C(=O)O)c(-c2cccs2)n1.
What is the InChIKey of 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RABULGLKUWBXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-23-17-19-14(12-8-5-9-24-12)13(16(21)22)15(20-17)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid?
4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).