5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide

C13H19ClN4O3S — CID 19245706

IUPAC5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C13H19ClN4O3S/c1-3-18-6-4-5-9(18)7-15-12(19)11-10(14)8-16-13(17-11)22(2,20)21/h8-9H,3-7H2,1-2H3,(H,15,19)
InChIKeyQGQSTOBUAWZUOI-UHFFFAOYSA-N
MW346.84 g/mol
LogP0.75
Rot. Bonds5

About 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide

5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 19245706) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID19245706
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C13H19ClN4O3S/c1-3-18-6-4-5-9(18)7-15-12(19)11-10(14)8-16-13(17-11)22(2,20)21/h8-9H,3-7H2,1-2H3,(H,15,19)
InChIKeyQGQSTOBUAWZUOI-UHFFFAOYSA-N
XLogP0.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
3-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
CID 94018036
4-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8839720
5-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 104640017
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63614750
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methylphenyl)-1H-pyrrole-3-carboxamide
CID 11791829
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(methylamino)pyridine-3-carboxamide
CID 62165372
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625570
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide (CID 19245706) is 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide is CCN1CCCC1CNC(=O)c1nc(S(C)(=O)=O)ncc1Cl.
What is the InChIKey of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is QGQSTOBUAWZUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c1-3-18-6-4-5-9(18)7-15-12(19)11-10(14)8-16-13(17-11)22(2,20)21/h8-9H,3-7H2,1-2H3,(H,15,19).
What are the key properties of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide?
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 19245706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).