N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride

C17H29ClN4O4 — CID 154898306

IUPACN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C.Cl
InChIInChI=1S/C17H28N4O4.ClH/c1-4-6-12-10-21(7-5-8-22)11-13(12)18-16(24)14-9-15(23)20(3)17(25)19(14)2;/h9,12-13,22H,4-8,10-11H2,1-3H3,(H,18,24);1H/t12-,13-;/m0./s1
InChIKeyJNYCQSNZMANVGA-QNTKWALQSA-N
MW388.90 g/mol
LogP-0.28
Rot. Bonds7

About N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride

N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride (PubChem CID 154898306) has the molecular formula C17H29ClN4O4 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride
PubChem CID154898306
Molecular FormulaC17H29ClN4O4
Molecular Weight388.90 g/mol
Exact Mass388.19
IUPAC NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C.Cl
InChIInChI=1S/C17H28N4O4.ClH/c1-4-6-12-10-21(7-5-8-22)11-13(12)18-16(24)14-9-15(23)20(3)17(25)19(14)2;/h9,12-13,22H,4-8,10-11H2,1-3H3,(H,18,24);1H/t12-,13-;/m0./s1
InChIKeyJNYCQSNZMANVGA-QNTKWALQSA-N
XLogP-0.28
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride (CID 154898306) is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride is CCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C.Cl.
What is the InChIKey of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride?
The InChIKey is JNYCQSNZMANVGA-QNTKWALQSA-N. The full InChI is InChI=1S/C17H28N4O4.ClH/c1-4-6-12-10-21(7-5-8-22)11-13(12)18-16(24)14-9-15(23)20(3)17(25)19(14)2;/h9,12-13,22H,4-8,10-11H2,1-3H3,(H,18,24);1H/t12-,13-;/m0./s1.
What are the key properties of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride?
N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 154898306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).