ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19IN2O4 — CID 27136407

IUPACethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(I)ccc1OCC
InChIInChI=1S/C16H19IN2O4/c1-4-22-12-7-6-10(17)8-11(12)14-13(15(20)23-5-2)9(3)18-16(21)19-14/h6-8,14H,4-5H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyTWGFEPGHBCPNEU-AWEZNQCLSA-N
MW430.24 g/mol
LogP2.88
Rot. Bonds5

About ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27136407) has the molecular formula C16H19IN2O4 and a molecular weight of 430.24 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27136407
Molecular FormulaC16H19IN2O4
Molecular Weight430.24 g/mol
Exact Mass430.04
IUPAC Nameethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(I)ccc1OCC
InChIInChI=1S/C16H19IN2O4/c1-4-22-12-7-6-10(17)8-11(12)14-13(15(20)23-5-2)9(3)18-16(21)19-14/h6-8,14H,4-5H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyTWGFEPGHBCPNEU-AWEZNQCLSA-N
XLogP2.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27101048
ethyl 4-(2-butoxy-5-iodophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978719
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450
ethyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847674
ethyl (4S)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016448
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4187570
ethyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961020
ethyl 4-(4-ethoxy-2-methoxy-5-propylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10499775

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27136407) is ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(I)ccc1OCC.
What is the InChIKey of ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TWGFEPGHBCPNEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19IN2O4/c1-4-22-12-7-6-10(17)8-11(12)14-13(15(20)23-5-2)9(3)18-16(21)19-14/h6-8,14H,4-5H2,1-3H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 430.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27136407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).