4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

C21H22N2O4S — CID 19769554

IUPAC4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCOc1ccc(CSC2=NC(c3ccccc3OC)C(C(=O)O)=C(C)N2)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-18(20(24)25)19(16-6-4-5-7-17(16)27-3)23-21(22-13)28-12-14-8-10-15(26-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBVAHRDVBBXCTHY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.00
Rot. Bonds6

About 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 19769554) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID19769554
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCOc1ccc(CSC2=NC(c3ccccc3OC)C(C(=O)O)=C(C)N2)cc1
InChIInChI=1S/C21H22N2O4S/c1-13-18(20(24)25)19(16-6-4-5-7-17(16)27-3)23-21(22-13)28-12-14-8-10-15(26-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBVAHRDVBBXCTHY-UHFFFAOYSA-N
XLogP4.00
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 19769554) is 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is COc1ccc(CSC2=NC(c3ccccc3OC)C(C(=O)O)=C(C)N2)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is BVAHRDVBBXCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-18(20(24)25)19(16-6-4-5-7-17(16)27-3)23-21(22-13)28-12-14-8-10-15(26-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 19769554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).