N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

C25H29N3OS — CID 46305120

IUPACN-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCCCc1ccc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C25H29N3OS/c1-4-6-10-19-13-15-21(16-14-19)28-25(29)23(5-2)30-24-17-22(26-18(3)27-24)20-11-8-7-9-12-20/h7-9,11-17,23H,4-6,10H2,1-3H3,(H,28,29)
InChIKeyJMNBDQFZKKBIEF-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.30
Rot. Bonds9

About N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46305120) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46305120
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCCCc1ccc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C25H29N3OS/c1-4-6-10-19-13-15-21(16-14-19)28-25(29)23(5-2)30-24-17-22(26-18(3)27-24)20-11-8-7-9-12-20/h7-9,11-17,23H,4-6,10H2,1-3H3,(H,28,29)
InChIKeyJMNBDQFZKKBIEF-UHFFFAOYSA-N
XLogP6.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
N-(4-ethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301803
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304930
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46305120) is N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCCCc1ccc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is JMNBDQFZKKBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-4-6-10-19-13-15-21(16-14-19)28-25(29)23(5-2)30-24-17-22(26-18(3)27-24)20-11-8-7-9-12-20/h7-9,11-17,23H,4-6,10H2,1-3H3,(H,28,29).
What are the key properties of N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 419.59 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46305120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).