1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C21H22N4OS — CID 134800800

IUPAC1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C21H22N4OS/c26-21(24-13-19-3-2-10-27-19)20-4-1-9-25(20)14-16-5-7-17(8-6-16)18-11-22-15-23-12-18/h2-3,5-8,10-12,15,20H,1,4,9,13-14H2,(H,24,26)
InChIKeyCUGGINUFZPUYHU-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.49
Rot. Bonds6

About 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 134800800) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID134800800
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C21H22N4OS/c26-21(24-13-19-3-2-10-27-19)20-4-1-9-25(20)14-16-5-7-17(8-6-16)18-11-22-15-23-12-18/h2-3,5-8,10-12,15,20H,1,4,9,13-14H2,(H,24,26)
InChIKeyCUGGINUFZPUYHU-UHFFFAOYSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 134800800) is 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccs1)C1CCCN1Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is CUGGINUFZPUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(24-13-19-3-2-10-27-19)20-4-1-9-25(20)14-16-5-7-17(8-6-16)18-11-22-15-23-12-18/h2-3,5-8,10-12,15,20H,1,4,9,13-14H2,(H,24,26).
What are the key properties of 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).