N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C26H22ClN3OS2 — CID 35671833

IUPACN-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)n2)c1
InChIInChI=1S/C26H22ClN3OS2/c1-18-6-5-9-20(14-18)17-32-26-29-16-23(33-22-12-10-21(27)11-13-22)24(30-26)25(31)28-15-19-7-3-2-4-8-19/h2-14,16H,15,17H2,1H3,(H,28,31)
InChIKeyDWBTWWGURMCINT-UHFFFAOYSA-N
MW492.07 g/mol
LogP6.81
Rot. Bonds8

About N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 35671833) has the molecular formula C26H22ClN3OS2 and a molecular weight of 492.07 g/mol. Its IUPAC name is N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID35671833
Molecular FormulaC26H22ClN3OS2
Molecular Weight492.07 g/mol
Exact Mass491.09
IUPAC NameN-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)n2)c1
InChIInChI=1S/C26H22ClN3OS2/c1-18-6-5-9-20(14-18)17-32-26-29-16-23(33-22-12-10-21(27)11-13-22)24(30-26)25(31)28-15-19-7-3-2-4-8-19/h2-14,16H,15,17H2,1H3,(H,28,31)
InChIKeyDWBTWWGURMCINT-UHFFFAOYSA-N
XLogP6.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.07
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119624
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
N-(3,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 39866563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 35671833) is N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is Cc1cccc(CSc2ncc(Sc3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)n2)c1.
What is the InChIKey of N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is DWBTWWGURMCINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3OS2/c1-18-6-5-9-20(14-18)17-32-26-29-16-23(33-22-12-10-21(27)11-13-22)24(30-26)25(31)28-15-19-7-3-2-4-8-19/h2-14,16H,15,17H2,1H3,(H,28,31).
What are the key properties of N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 492.07 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 35671833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).