4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid

C26H38N2O5S — CID 90940799

IUPAC4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O
InChIInChI=1S/C26H38N2O5S/c1-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(33-3)22(19)23-21(24(29)30)18(2)27-25(34)28(23)26(31)32/h14,16-17,21,23H,4-13,15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHSWHHRUDXPCBFB-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.64
Rot. Bonds14

About 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid

4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid (PubChem CID 90940799) has the molecular formula C26H38N2O5S and a molecular weight of 490.67 g/mol. Its IUPAC name is 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
PubChem CID90940799
Molecular FormulaC26H38N2O5S
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Name4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O
InChIInChI=1S/C26H38N2O5S/c1-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(33-3)22(19)23-21(24(29)30)18(2)27-25(34)28(23)26(31)32/h14,16-17,21,23H,4-13,15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyHSWHHRUDXPCBFB-UHFFFAOYSA-N
XLogP6.64
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid with MolForge

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Related Compounds

2-decyl-6-methoxybenzoic acid
CID 20757679
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
ethyl 4-(2-methoxy-6-pentadecylphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4,5-dihydropyrimidine-5-carboxylate
CID 90780916
2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
CID 22574560
2-heptadecyl-6-methoxyphenol
CID 10713705
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
1-methoxy-2-tetradecylbenzene
CID 69169530
3-hexyl-2-methoxybenzoic acid
CID 90189065
(2-hexylphenyl) propanoate
CID 173224312
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591

Frequently Asked Questions

What is the IUPAC name of 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid (CID 90940799) is 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid is CCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O.
What is the InChIKey of 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The InChIKey is HSWHHRUDXPCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5S/c1-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(33-3)22(19)23-21(24(29)30)18(2)27-25(34)28(23)26(31)32/h14,16-17,21,23H,4-13,15H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid has a molecular weight of 490.67 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid is sourced from PubChem (CID 90940799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).