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

C15H17IN2O5 — CID 26366190

IUPACmethyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(I)c1O
InChIInChI=1S/C15H17IN2O5/c1-4-23-10-6-8(5-9(16)13(10)19)12-11(14(20)22-3)7(2)17-15(21)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)/t12-/m0/s1
InChIKeyVYBIYUUSFIKVBP-LBPRGKRZSA-N
MW432.21 g/mol
LogP2.20
Rot. Bonds4

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

methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 26366190) has the molecular formula C15H17IN2O5 and a molecular weight of 432.21 g/mol. Its IUPAC name is methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID26366190
Molecular FormulaC15H17IN2O5
Molecular Weight432.21 g/mol
Exact Mass432.02
IUPAC Namemethyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(I)c1O
InChIInChI=1S/C15H17IN2O5/c1-4-23-10-6-8(5-9(16)13(10)19)12-11(14(20)22-3)7(2)17-15(21)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)/t12-/m0/s1
InChIKeyVYBIYUUSFIKVBP-LBPRGKRZSA-N
XLogP2.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895764
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
methyl 4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4646157
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 26366190) is methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(I)c1O.
What is the InChIKey of methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VYBIYUUSFIKVBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17IN2O5/c1-4-23-10-6-8(5-9(16)13(10)19)12-11(14(20)22-3)7(2)17-15(21)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)/t12-/m0/s1.
What are the key properties of methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 26366190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).