4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine

C18H21N5S — CID 125019841

IUPAC4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine
SMILESCc1cc(-c2nccn2C)nc([C@@H]2CCCN2Cc2ccsc2)n1
InChIInChI=1S/C18H21N5S/c1-13-10-15(18-19-6-8-22(18)2)21-17(20-13)16-4-3-7-23(16)11-14-5-9-24-12-14/h5-6,8-10,12,16H,3-4,7,11H2,1-2H3/t16-/m0/s1
InChIKeyXYSNICOGBIXMLG-INIZCTEOSA-N
MW339.47 g/mol
LogP3.58
Rot. Bonds4

About 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine

4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine (PubChem CID 125019841) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine
PubChem CID125019841
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine
SMILESCc1cc(-c2nccn2C)nc([C@@H]2CCCN2Cc2ccsc2)n1
InChIInChI=1S/C18H21N5S/c1-13-10-15(18-19-6-8-22(18)2)21-17(20-13)16-4-3-7-23(16)11-14-5-9-24-12-14/h5-6,8-10,12,16H,3-4,7,11H2,1-2H3/t16-/m0/s1
InChIKeyXYSNICOGBIXMLG-INIZCTEOSA-N
XLogP3.58
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The IUPAC name of 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine (CID 125019841) is 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine.
What is the SMILES notation for 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The canonical SMILES for 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine is Cc1cc(-c2nccn2C)nc([C@@H]2CCCN2Cc2ccsc2)n1.
What is the InChIKey of 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine?
The InChIKey is XYSNICOGBIXMLG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5S/c1-13-10-15(18-19-6-8-22(18)2)21-17(20-13)16-4-3-7-23(16)11-14-5-9-24-12-14/h5-6,8-10,12,16H,3-4,7,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine?
4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine has a molecular weight of 339.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(1-methylimidazol-2-yl)-2-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]pyrimidine is sourced from PubChem (CID 125019841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).