4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C26H22Cl3N3O2S — CID 2767541

IUPAC4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(CSC2=NC(c3ccc(Cl)cc3)C(C(=O)Nc3ccc(Cl)cc3Cl)=C(C)N2)cc1
InChIInChI=1S/C26H22Cl3N3O2S/c1-15-23(25(33)31-22-12-9-19(28)13-21(22)29)24(17-5-7-18(27)8-6-17)32-26(30-15)35-14-16-3-10-20(34-2)11-4-16/h3-13,24H,14H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRQJHKOAFJSZPAK-UHFFFAOYSA-N
MW546.91 g/mol
LogP7.50
Rot. Bonds6

About 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 2767541) has the molecular formula C26H22Cl3N3O2S and a molecular weight of 546.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID2767541
Molecular FormulaC26H22Cl3N3O2S
Molecular Weight546.91 g/mol
Exact Mass545.05
IUPAC Name4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(CSC2=NC(c3ccc(Cl)cc3)C(C(=O)Nc3ccc(Cl)cc3Cl)=C(C)N2)cc1
InChIInChI=1S/C26H22Cl3N3O2S/c1-15-23(25(33)31-22-12-9-19(28)13-21(22)29)24(17-5-7-18(27)8-6-17)32-26(30-15)35-14-16-3-10-20(34-2)11-4-16/h3-13,24H,14H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyRQJHKOAFJSZPAK-UHFFFAOYSA-N
XLogP7.50
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 2767541) is 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is COc1ccc(CSC2=NC(c3ccc(Cl)cc3)C(C(=O)Nc3ccc(Cl)cc3Cl)=C(C)N2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is RQJHKOAFJSZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O2S/c1-15-23(25(33)31-22-12-9-19(28)13-21(22)29)24(17-5-7-18(27)8-6-17)32-26(30-15)35-14-16-3-10-20(34-2)11-4-16/h3-13,24H,14H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 546.91 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 2767541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).