6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide

C18H30N4O3 — CID 133135300

IUPAC6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCC[C@@H]1CN(CCO)C[C@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1
InChIInChI=1S/C18H30N4O3/c1-5-6-12-10-22(7-8-23)11-14(12)19-16(24)13-9-15(18(2,3)4)21-17(25)20-13/h9,12,14,23H,5-8,10-11H2,1-4H3,(H,19,24)(H,20,21,25)/t12-,14-/m1/s1
InChIKeyUCYVQCUAPVKQMP-TZMCWYRMSA-N
MW350.46 g/mol
LogP0.89
Rot. Bonds6

About 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide

6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 133135300) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID133135300
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCC[C@@H]1CN(CCO)C[C@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1
InChIInChI=1S/C18H30N4O3/c1-5-6-12-10-22(7-8-23)11-14(12)19-16(24)13-9-15(18(2,3)4)21-17(25)20-13/h9,12,14,23H,5-8,10-11H2,1-4H3,(H,19,24)(H,20,21,25)/t12-,14-/m1/s1
InChIKeyUCYVQCUAPVKQMP-TZMCWYRMSA-N
XLogP0.89
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride
CID 154898225
6-tert-butyl-2-oxo-N-[(3S)-1-propylpyrrolidin-3-yl]-1H-pyrimidine-4-carboxamide
CID 99943031
N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 72930062
N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride
CID 154898306
N-[(1-acetylpiperidin-3-yl)methyl]-6-tert-butyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 91772642
1-methyl-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-3-carboxamide;hydrochloride
CID 154897477
6-tert-butyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
CID 91777783
5-cyclopropyl-N-[(3S,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130395340
2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
CID 72885800
2-cyclopropyl-N-[(3S,4R)-1-[3-(methylamino)-3-oxopropyl]-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 133120579
1-ethyl-N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
CID 154899016
1,6-dimethyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-3-carboxamide
CID 72862071

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide (CID 133135300) is 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide is CCC[C@@H]1CN(CCO)C[C@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1.
What is the InChIKey of 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is UCYVQCUAPVKQMP-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-5-6-12-10-22(7-8-23)11-14(12)19-16(24)13-9-15(18(2,3)4)21-17(25)20-13/h9,12,14,23H,5-8,10-11H2,1-4H3,(H,19,24)(H,20,21,25)/t12-,14-/m1/s1.
What are the key properties of 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide?
6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(3S,4R)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 133135300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).