N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C15H24N4O4S — CID 72929171

IUPACN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C15H24N4O4S/c1-10(2)12-7-19(4-5-24(3,22)23)8-13(12)18-15(21)11-6-16-9-17-14(11)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,18,21)(H,16,17,20)/t12-,13+/m1/s1
InChIKeyZSUAFIJCQCQZOI-OLZOCXBDSA-N
MW356.45 g/mol
LogP-0.50
Rot. Bonds6

About N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72929171) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72929171
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C15H24N4O4S/c1-10(2)12-7-19(4-5-24(3,22)23)8-13(12)18-15(21)11-6-16-9-17-14(11)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,18,21)(H,16,17,20)/t12-,13+/m1/s1
InChIKeyZSUAFIJCQCQZOI-OLZOCXBDSA-N
XLogP-0.50
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51082297
N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide
CID 72922486
N-{rel-(3R,4S)-1-[3-(methylthio)propyl]-4-propyl-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72925731
N-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 94176826
N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 94176827
N-(1-amino-4-methylpentan-2-yl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;hydrochloride
CID 119588561
N-(1-amino-4-methylpentan-2-yl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 119588562
N-(1-amino-2,4-dimethylpentan-2-yl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 119600135
N-{(3R*,4S*)-1-[3-(methylthio)propyl]-4-propyl-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133128030
N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133135473
N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154898980
N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154899022

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72929171) is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1cnc[nH]c1=O.
What is the InChIKey of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZSUAFIJCQCQZOI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-10(2)12-7-19(4-5-24(3,22)23)8-13(12)18-15(21)11-6-16-9-17-14(11)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,18,21)(H,16,17,20)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 356.45 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72929171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).