prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C13H17N3O5 — CID 658466

IUPACprop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H17N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h4,8H,1,5-7H2,2-3H3,(H,14,15,16,17)
InChIKeyMXMQHKDDBRPCTJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.94
Rot. Bonds8

About prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 658466) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID658466
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameprop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H17N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h4,8H,1,5-7H2,2-3H3,(H,14,15,16,17)
InChIKeyMXMQHKDDBRPCTJ-UHFFFAOYSA-N
XLogP0.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate 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

4-((2,6-Dimethoxypyrimidin-4-yl)amino)-4-oxobutanoic acid
CID 698516
2,2,3,3-Tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
CID 2166842
Acetic acid, ((2,6-dimethoxy-4-pyrimidinyl)amino)oxo-, ethyl ester
CID 3058457
N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide
CID 3236649
Prop-2-yn-1-yl 4-((2,6-dimethoxypyrimidin-4-yl)amino)-4-oxobutanoate
CID 658539
4,4,5,5,5-Pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3122103
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3297897
N-(2,6-dimethoxy-4-pyrimidinyl)acetamide
CID 685548
methyl N-(2,6-dimethoxypyrimidin-4-yl)carbamate
CID 102191520
2,2,2-trifluoroethyl (Z)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752060
2,2,2-trifluoroethyl (2E)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752061
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 4247701

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 658466) is prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is C=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1.
What is the InChIKey of prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is MXMQHKDDBRPCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h4,8H,1,5-7H2,2-3H3,(H,14,15,16,17).
What are the key properties of prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 295.30 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 658466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).