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

C18H31ClN4O3 — CID 154898225

IUPAC6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCO)C[C@@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1.Cl
InChIInChI=1S/C18H30N4O3.ClH/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);1H/t12-,14-;/m0./s1
InChIKeyNKWRZGWIFRDQMM-KYSPHBLOSA-N
MW386.92 g/mol
LogP1.31
Rot. Bonds6

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

6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride (PubChem CID 154898225) has the molecular formula C18H31ClN4O3 and a molecular weight of 386.92 g/mol. Its IUPAC name is 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride
PubChem CID154898225
Molecular FormulaC18H31ClN4O3
Molecular Weight386.92 g/mol
Exact Mass386.21
IUPAC Name6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCO)C[C@@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1.Cl
InChIInChI=1S/C18H30N4O3.ClH/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);1H/t12-,14-;/m0./s1
InChIKeyNKWRZGWIFRDQMM-KYSPHBLOSA-N
XLogP1.31
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride?
The IUPAC name of 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride (CID 154898225) is 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride?
The canonical SMILES for 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride is CCC[C@H]1CN(CCO)C[C@@H]1NC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1.Cl.
What is the InChIKey of 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride?
The InChIKey is NKWRZGWIFRDQMM-KYSPHBLOSA-N. The full InChI is InChI=1S/C18H30N4O3.ClH/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);1H/t12-,14-;/m0./s1.
What are the key properties of 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride?
6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 1.31, 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-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyrimidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 154898225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).