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

C16H27ClN4O2S — CID 154898980

IUPACN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl
InChIInChI=1S/C16H26N4O2S.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
InChIKeyJUXIAXJYDDXYKH-KYSPHBLOSA-N
MW374.94 g/mol
LogP1.78
Rot. Bonds8

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

N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 154898980) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID154898980
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC NameN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl
InChIInChI=1S/C16H26N4O2S.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
InChIKeyJUXIAXJYDDXYKH-KYSPHBLOSA-N
XLogP1.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (CID 154898980) is N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is CCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.Cl.
What is the InChIKey of N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is JUXIAXJYDDXYKH-KYSPHBLOSA-N. The full InChI is InChI=1S/C16H26N4O2S.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-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 374.94 g/mol, XLogP of 1.78, 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-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 154898980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).