4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide

C21H22N4OS — CID 142145636

IUPAC4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCCCCSc1ccc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C21H22N4OS/c1-2-3-14-27-18-10-6-15(7-11-18)19-12-13-23-21(25-19)24-17-8-4-16(5-9-17)20(22)26/h4-13H,2-3,14H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyNUYADAOMCFMZNF-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.88
Rot. Bonds8

About 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide

4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 142145636) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID142145636
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCCCCSc1ccc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C21H22N4OS/c1-2-3-14-27-18-10-6-15(7-11-18)19-12-13-23-21(25-19)24-17-8-4-16(5-9-17)20(22)26/h4-13H,2-3,14H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyNUYADAOMCFMZNF-UHFFFAOYSA-N
XLogP4.88
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142893279
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 58599454
[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142145504
[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 162315808
4-[[4-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 142946370
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide (CID 142145636) is 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide is CCCCSc1ccc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NUYADAOMCFMZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-2-3-14-27-18-10-6-15(7-11-18)19-12-13-23-21(25-19)24-17-8-4-16(5-9-17)20(22)26/h4-13H,2-3,14H2,1H3,(H2,22,26)(H,23,24,25).
What are the key properties of 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 378.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 142145636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).