N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

C16H26N4O3 — CID 91793755

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C16H26N4O3/c1-5-23-14-9-20(4)8-13(14)18-15(21)12-7-11(6-10(2)3)17-16(22)19-12/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,18,21)(H,17,19,22)/t13-,14-/m0/s1
InChIKeyDCUDZXNXSQMNOS-KBPBESRZSA-N
MW322.41 g/mol
LogP0.42
Rot. Bonds6

About N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 91793755) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID91793755
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C16H26N4O3/c1-5-23-14-9-20(4)8-13(14)18-15(21)12-7-11(6-10(2)3)17-16(22)19-12/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,18,21)(H,17,19,22)/t13-,14-/m0/s1
InChIKeyDCUDZXNXSQMNOS-KBPBESRZSA-N
XLogP0.42
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 91794983
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 131926128
N-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 95715635
6-(2-methylpropyl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-pyrimidine-4-carboxamide
CID 131916547
6-(2-methylpropyl)-2-oxo-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1H-pyrimidine-4-carboxamide
CID 91789386
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]quinoxaline-2-carboxamide
CID 133266039
3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
CID 72926011
N-(3-aminopropyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 90647366
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56752617
2,6-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 91783951
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 91836549
N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 131909946

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (CID 91793755) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is DCUDZXNXSQMNOS-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-23-14-9-20(4)8-13(14)18-15(21)12-7-11(6-10(2)3)17-16(22)19-12/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,18,21)(H,17,19,22)/t13-,14-/m0/s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 91793755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).