N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide

C17H23N5OS — CID 91911043

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)Cc1ccsc1
InChIInChI=1S/C17H23N5OS/c1-21(2)9-14-10-22(17-18-5-3-6-19-17)11-15(14)20-16(23)8-13-4-7-24-12-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyYANCJDIYIWNTSP-HUUCEWRRSA-N
MW345.47 g/mol
LogP1.26
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide (PubChem CID 91911043) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide
PubChem CID91911043
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)Cc1ccsc1
InChIInChI=1S/C17H23N5OS/c1-21(2)9-14-10-22(17-18-5-3-6-19-17)11-15(14)20-16(23)8-13-4-7-24-12-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyYANCJDIYIWNTSP-HUUCEWRRSA-N
XLogP1.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide (CID 91911043) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)Cc1ccsc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The InChIKey is YANCJDIYIWNTSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-21(2)9-14-10-22(17-18-5-3-6-19-17)11-15(14)20-16(23)8-13-4-7-24-12-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide has a molecular weight of 345.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 91911043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).