N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

C16H27ClN4O3 — CID 154897662

IUPACN-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCOC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-3-5-12-9-20(6-4-7-23-2)10-14(12)19-16(22)13-8-17-11-18-15(13)21;/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,17,18,21);1H/t12-,14-;/m0./s1
InChIKeyWZLYRYWBLYBFAS-KYSPHBLOSA-N
MW358.87 g/mol
LogP1.06
Rot. Bonds8

About N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 154897662) has the molecular formula C16H27ClN4O3 and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID154897662
Molecular FormulaC16H27ClN4O3
Molecular Weight358.87 g/mol
Exact Mass358.18
IUPAC NameN-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCOC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl
InChIInChI=1S/C16H26N4O3.ClH/c1-3-5-12-9-20(6-4-7-23-2)10-14(12)19-16(22)13-8-17-11-18-15(13)21;/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,17,18,21);1H/t12-,14-;/m0./s1
InChIKeyWZLYRYWBLYBFAS-KYSPHBLOSA-N
XLogP1.06
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[rel-(3R,4S)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72851751
N-[rel-(3R,4S)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72864856
5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72879237
2-methyl-6-oxo-N-[rel-(3R,4S)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72889272
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-[(1-isopropylpyrrolidin-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 131897080
2-methyl-6-oxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-5-pyrimidinecarboxamide
CID 133112385
N-{(3R*,4S*)-1-[3-(methylthio)propyl]-4-propyl-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133128030
N-[(3R*,4S*)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133130865
N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133134152
N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897750

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (CID 154897662) is N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is CCC[C@H]1CN(CCCOC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl.
What is the InChIKey of N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is WZLYRYWBLYBFAS-KYSPHBLOSA-N. The full InChI is InChI=1S/C16H26N4O3.ClH/c1-3-5-12-9-20(6-4-7-23-2)10-14(12)19-16(22)13-8-17-11-18-15(13)21;/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,17,18,21);1H/t12-,14-;/m0./s1.
What are the key properties of N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 154897662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).