5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C23H24N6O4S — CID 122348847

IUPAC5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C23H24N6O4S/c1-15-3-5-17(6-4-15)26-21-14-22(25-16(2)24-21)28-9-11-29(12-10-28)34(31,32)18-7-8-20-19(13-18)27-23(30)33-20/h3-8,13-14H,9-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyPDZNWULUWNLBNW-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.78
Rot. Bonds5

About 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 122348847) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID122348847
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C23H24N6O4S/c1-15-3-5-17(6-4-15)26-21-14-22(25-16(2)24-21)28-9-11-29(12-10-28)34(31,32)18-7-8-20-19(13-18)27-23(30)33-20/h3-8,13-14H,9-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyPDZNWULUWNLBNW-UHFFFAOYSA-N
XLogP2.78
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
6-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348613
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
2-methyl-6-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348865
6-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348823
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348624
6-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348820
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122326193
6-methyl-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 22585381

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 122348847) is 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)nc(C)n2)cc1.
What is the InChIKey of 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is PDZNWULUWNLBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-15-3-5-17(6-4-15)26-21-14-22(25-16(2)24-21)28-9-11-29(12-10-28)34(31,32)18-7-8-20-19(13-18)27-23(30)33-20/h3-8,13-14H,9-12H2,1-2H3,(H,27,30)(H,24,25,26).
What are the key properties of 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 480.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 122348847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).