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

C16H26N4O2S — CID 72925731

IUPACN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C16H26N4O2S/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)/t12-,14-/m0/s1
InChIKeyPVQKWMZMFXAWMW-JSGCOSHPSA-N
MW338.48 g/mol
LogP1.35
Rot. Bonds8

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

N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72925731) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72925731
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C16H26N4O2S/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)/t12-,14-/m0/s1
InChIKeyPVQKWMZMFXAWMW-JSGCOSHPSA-N
XLogP1.35
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.35
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-(4-methylcyclohexyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 47109097
N-(4-butylcyclohexyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 47915171
N-(4-butylcyclohexyl)-3-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126649730
N-(4-butylcyclohexyl)-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126668436
N-(5-methylhexan-2-yl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 24659169
N-[(2R)-5-methylhexan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 30699387
N-[(2S)-5-methylhexan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 30699391
N-(2-methylcyclohexyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 47109086
N-[2-(diethylamino)-3-methylbutyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51079803
N-[2-(3-methylpiperidin-1-yl)ethyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51080908
N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51082297
N-[5-(diethylamino)pentan-2-yl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 53505210

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?
The IUPAC name of N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72925731) is N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CCC[C@H]1CN(CCCSC)C[C@@H]1NC(=O)c1cnc[nH]c1=O.
What is the InChIKey of N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PVQKWMZMFXAWMW-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H26N4O2S/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)/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?
N-[(3R,4S)-1-(3-methylsulfanylpropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 1.35, 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 is sourced from PubChem (CID 72925731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).