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

C19H25N3O4 — CID 8677141

IUPACethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(CN(C)CC2=C(C(=O)OCC)CNC(=O)N2)cc1
InChIInChI=1S/C19H25N3O4/c1-4-10-26-15-8-6-14(7-9-15)12-22(3)13-17-16(18(23)25-5-2)11-20-19(24)21-17/h4,6-9H,1,5,10-13H2,2-3H3,(H2,20,21,24)
InChIKeyKLUWNGHSCIELSO-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.81
Rot. Bonds9

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

ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8677141) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8677141
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOc1ccc(CN(C)CC2=C(C(=O)OCC)CNC(=O)N2)cc1
InChIInChI=1S/C19H25N3O4/c1-4-10-26-15-8-6-14(7-9-15)12-22(3)13-17-16(18(23)25-5-2)11-20-19(24)21-17/h4,6-9H,1,5,10-13H2,2-3H3,(H2,20,21,24)
InChIKeyKLUWNGHSCIELSO-UHFFFAOYSA-N
XLogP1.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33061600
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8749857
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 6-[[methyl(2-naphthalen-1-ylethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 86879237
ethyl N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]carbamate
CID 9167602
ethyl 6-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47073444
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695046
ethyl 6-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8552399
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47064500
ethyl 6-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33135665
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8677141) is ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOc1ccc(CN(C)CC2=C(C(=O)OCC)CNC(=O)N2)cc1.
What is the InChIKey of ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KLUWNGHSCIELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-10-26-15-8-6-14(7-9-15)12-22(3)13-17-16(18(23)25-5-2)11-20-19(24)21-17/h4,6-9H,1,5,10-13H2,2-3H3,(H2,20,21,24).
What are the key properties of ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8677141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).