methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H26IN3O5S — CID 2962522

IUPACmethyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H26IN3O5S/c1-5-32-18-11-15(21-20(23(30)31-4)14(3)26-24(34)28-21)10-17(25)22(18)33-12-19(29)27-16-8-6-13(2)7-9-16/h6-11,21H,5,12H2,1-4H3,(H,27,29)(H2,26,28,34)
InChIKeyCJFUCYNRLOWIMK-UHFFFAOYSA-N
MW595.46 g/mol
LogP3.98
Rot. Bonds8

About methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2962522) has the molecular formula C24H26IN3O5S and a molecular weight of 595.46 g/mol. Its IUPAC name is methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2962522
Molecular FormulaC24H26IN3O5S
Molecular Weight595.46 g/mol
Exact Mass595.06
IUPAC Namemethyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H26IN3O5S/c1-5-32-18-11-15(21-20(23(30)31-4)14(3)26-24(34)28-21)10-17(25)22(18)33-12-19(29)27-16-8-6-13(2)7-9-16/h6-11,21H,5,12H2,1-4H3,(H,27,29)(H2,26,28,34)
InChIKeyCJFUCYNRLOWIMK-UHFFFAOYSA-N
XLogP3.98
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982075
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228686
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
methyl (4S)-4-(3-ethoxy-4-hydroxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366190
ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2947496
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126390228
(4R)-4-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 94859262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2962522) is methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CJFUCYNRLOWIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26IN3O5S/c1-5-32-18-11-15(21-20(23(30)31-4)14(3)26-24(34)28-21)10-17(25)22(18)33-12-19(29)27-16-8-6-13(2)7-9-16/h6-11,21H,5,12H2,1-4H3,(H,27,29)(H2,26,28,34).
What are the key properties of methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 595.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2962522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).