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

C16H20N4OS — CID 95776079

IUPAC(2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide
SMILESC[C@@H]1C[C@H](c2ccsc2)CN1[C@@H](C)C(=O)Nc1ncccn1
InChIInChI=1S/C16H20N4OS/c1-11-8-14(13-4-7-22-10-13)9-20(11)12(2)15(21)19-16-17-5-3-6-18-16/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18,19,21)/t11-,12+,14+/m1/s1
InChIKeyGXLQJQVHDLMNBC-DYEKYZERSA-N
MW316.43 g/mol
LogP2.74
Rot. Bonds4

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

(2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide (PubChem CID 95776079) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide
PubChem CID95776079
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide
SMILESC[C@@H]1C[C@H](c2ccsc2)CN1[C@@H](C)C(=O)Nc1ncccn1
InChIInChI=1S/C16H20N4OS/c1-11-8-14(13-4-7-22-10-13)9-20(11)12(2)15(21)19-16-17-5-3-6-18-16/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18,19,21)/t11-,12+,14+/m1/s1
InChIKeyGXLQJQVHDLMNBC-DYEKYZERSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide (CID 95776079) is (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide is C[C@@H]1C[C@H](c2ccsc2)CN1[C@@H](C)C(=O)Nc1ncccn1.
What is the InChIKey of (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The InChIKey is GXLQJQVHDLMNBC-DYEKYZERSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-8-14(13-4-7-22-10-13)9-20(11)12(2)15(21)19-16-17-5-3-6-18-16/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18,19,21)/t11-,12+,14+/m1/s1.
What are the key properties of (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide?
(2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide has a molecular weight of 316.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 95776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).