1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H26N4O5S — CID 134698814

IUPAC1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCC(C)Cc1cc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)nc(=O)[nH]1
InChIInChI=1S/C16H26N4O5S/c1-10(2)5-12-6-13(18-16(23)17-12)15(22)20-7-11(14(21)8-20)9-26(24,25)19(3)4/h6,10-11,14,21H,5,7-9H2,1-4H3,(H,17,18,23)/t11-,14+/m0/s1
InChIKeyYLMOROFPGKXAEF-SMDDNHRTSA-N
MW386.47 g/mol
LogP-0.71
Rot. Bonds6

About 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134698814) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134698814
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCC(C)Cc1cc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)nc(=O)[nH]1
InChIInChI=1S/C16H26N4O5S/c1-10(2)5-12-6-13(18-16(23)17-12)15(22)20-7-11(14(21)8-20)9-26(24,25)19(3)4/h6,10-11,14,21H,5,7-9H2,1-4H3,(H,17,18,23)/t11-,14+/m0/s1
InChIKeyYLMOROFPGKXAEF-SMDDNHRTSA-N
XLogP-0.71
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 91794983
1-[(3R,4S)-4-hydroxy-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714471
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135113927
4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 77088383
4-[(3R)-4-methyl-3-phenylpiperazine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 95194210
6-(2-methylpropyl)-4-(2-propan-2-yl-2,5-dihydropyrrole-1-carbonyl)-1H-pyrimidin-2-one
CID 131906230
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137293752
6-(2-methylpropyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrimidin-2-one
CID 131945130
6-(2-methylpropyl)-4-[(3S)-3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyrimidin-2-one
CID 99950657
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
4-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 99932538

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134698814) is 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CC(C)Cc1cc(C(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)nc(=O)[nH]1.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is YLMOROFPGKXAEF-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-10(2)5-12-6-13(18-16(23)17-12)15(22)20-7-11(14(21)8-20)9-26(24,25)19(3)4/h6,10-11,14,21H,5,7-9H2,1-4H3,(H,17,18,23)/t11-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 386.47 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).