2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide

C17H19ClN4O2 — CID 110202526

IUPAC2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H19ClN4O2/c18-14-4-1-3-12(7-14)8-16(24)21-15-10-22(9-13(15)11-23)17-19-5-2-6-20-17/h1-7,13,15,23H,8-11H2,(H,21,24)/t13-,15+/m0/s1
InChIKeyAALYBANFZDJFTD-DZGCQCFKSA-N
MW346.82 g/mol
LogP1.29
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide

2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 110202526) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
PubChem CID110202526
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO
InChIInChI=1S/C17H19ClN4O2/c18-14-4-1-3-12(7-14)8-16(24)21-15-10-22(9-13(15)11-23)17-19-5-2-6-20-17/h1-7,13,15,23H,8-11H2,(H,21,24)/t13-,15+/m0/s1
InChIKeyAALYBANFZDJFTD-DZGCQCFKSA-N
XLogP1.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide (CID 110202526) is 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide is O=C(Cc1cccc(Cl)c1)N[C@@H]1CN(c2ncccn2)C[C@H]1CO.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is AALYBANFZDJFTD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-4-1-3-12(7-14)8-16(24)21-15-10-22(9-13(15)11-23)17-19-5-2-6-20-17/h1-7,13,15,23H,8-11H2,(H,21,24)/t13-,15+/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide?
2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 346.82 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 110202526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).