ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate

C13H18ClN3O3 — CID 47462370

IUPACethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-5-20-13(19)8(4)16-12(18)10-9(14)6-15-11(17-10)7(2)3/h6-8H,5H2,1-4H3,(H,16,18)
InChIKeyFKAQAKQNLMGPMY-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.93
Rot. Bonds5

About ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate

ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate (PubChem CID 47462370) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
PubChem CID47462370
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-5-20-13(19)8(4)16-12(18)10-9(14)6-15-11(17-10)7(2)3/h6-8H,5H2,1-4H3,(H,16,18)
InChIKeyFKAQAKQNLMGPMY-UHFFFAOYSA-N
XLogP1.93
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112
5-chloro-N-(4-methoxybutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62721396
N-(1-aminohexan-2-yl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119665126
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 79249652
5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 79250102
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
5-chloro-2-propan-2-yl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
CID 95784692
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
5-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 104818172
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 107847429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate (CID 47462370) is ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate?
The InChIKey is FKAQAKQNLMGPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-5-20-13(19)8(4)16-12(18)10-9(14)6-15-11(17-10)7(2)3/h6-8H,5H2,1-4H3,(H,16,18).
What are the key properties of ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate?
ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate has a molecular weight of 299.76 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 47462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).