ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate

C38H56N2O4S — CID 90780916

IUPACethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1N=C(SCc2ccc(OC)cc2)N=C(C)C1C(=O)OCC
InChIInChI=1S/C38H56N2O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-31-22-20-23-33(43-5)35(31)36-34(37(41)44-7-2)29(3)39-38(40-36)45-28-30-24-26-32(42-4)27-25-30/h20,22-27,34,36H,6-19,21,28H2,1-5H3
InChIKeyRGNGRPHFPTWHMT-UHFFFAOYSA-N
MW636.94 g/mol
LogP10.32
Rot. Bonds21

About ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate

ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 90780916) has the molecular formula C38H56N2O4S and a molecular weight of 636.94 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate
PubChem CID90780916
Molecular FormulaC38H56N2O4S
Molecular Weight636.94 g/mol
Exact Mass636.40
IUPAC Nameethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1N=C(SCc2ccc(OC)cc2)N=C(C)C1C(=O)OCC
InChIInChI=1S/C38H56N2O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-31-22-20-23-33(43-5)35(31)36-34(37(41)44-7-2)29(3)39-38(40-36)45-28-30-24-26-32(42-4)27-25-30/h20,22-27,34,36H,6-19,21,28H2,1-5H3
InChIKeyRGNGRPHFPTWHMT-UHFFFAOYSA-N
XLogP10.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate
CID 56982430
4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
CID 90940799
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11765499
2-decyl-6-methoxybenzoic acid
CID 20757679
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
ethyl (2-heptylphenyl) carbonate
CID 67181360
2-heptadecyl-6-methoxyphenol
CID 10713705
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate (CID 90780916) is ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate is CCCCCCCCCCCCCCCc1cccc(OC)c1C1N=C(SCc2ccc(OC)cc2)N=C(C)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is RGNGRPHFPTWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-31-22-20-23-33(43-5)35(31)36-34(37(41)44-7-2)29(3)39-38(40-36)45-28-30-24-26-32(42-4)27-25-30/h20,22-27,34,36H,6-19,21,28H2,1-5H3.
What are the key properties of ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 636.94 g/mol, XLogP of 10.32, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90780916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).