ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H22N4O3 — CID 103577213

IUPACethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(C)C(N)C2)NC(=O)NC1
InChIInChI=1S/C13H22N4O3/c1-3-20-12(18)9-4-15-13(19)16-11(9)7-17-5-8(2)10(14)6-17/h8,10H,3-7,14H2,1-2H3,(H2,15,16,19)
InChIKeyHZHWQCOQFBLOPL-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.60
Rot. Bonds4

About ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 103577213) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID103577213
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(C)C(N)C2)NC(=O)NC1
InChIInChI=1S/C13H22N4O3/c1-3-20-12(18)9-4-15-13(19)16-11(9)7-17-5-8(2)10(14)6-17/h8,10H,3-7,14H2,1-2H3,(H2,15,16,19)
InChIKeyHZHWQCOQFBLOPL-UHFFFAOYSA-N
XLogP-0.60
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 103577213) is ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(C)C(N)C2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HZHWQCOQFBLOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-20-12(18)9-4-15-13(19)16-11(9)7-17-5-8(2)10(14)6-17/h8,10H,3-7,14H2,1-2H3,(H2,15,16,19).
What are the key properties of ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 282.34 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 103577213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).