ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H19IN2O4 — CID 1262396

IUPACethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(I)ccc1OC
InChIInChI=1S/C16H19IN2O4/c1-5-23-15(20)13-9(2)19(3)16(21)18-14(13)11-8-10(17)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H,18,21)/t14-/m0/s1
InChIKeyQCTGLWAKBIXZFT-AWEZNQCLSA-N
MW430.24 g/mol
LogP2.83
Rot. Bonds4

About ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1262396) has the molecular formula C16H19IN2O4 and a molecular weight of 430.24 g/mol. Its IUPAC name is ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1262396
Molecular FormulaC16H19IN2O4
Molecular Weight430.24 g/mol
Exact Mass430.04
IUPAC Nameethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(I)ccc1OC
InChIInChI=1S/C16H19IN2O4/c1-5-23-15(20)13-9(2)19(3)16(21)18-14(13)11-8-10(17)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H,18,21)/t14-/m0/s1
InChIKeyQCTGLWAKBIXZFT-AWEZNQCLSA-N
XLogP2.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2965950
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
methyl (6S)-6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 752610
ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136407
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2170381
ethyl 4-[(4-acetylpiperazin-1-yl)methyl]-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821457

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1262396) is ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(I)ccc1OC.
What is the InChIKey of ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QCTGLWAKBIXZFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19IN2O4/c1-5-23-15(20)13-9(2)19(3)16(21)18-14(13)11-8-10(17)6-7-12(11)22-4/h6-8,14H,5H2,1-4H3,(H,18,21)/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 430.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(5-iodo-2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).