3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C18H16N6O4S — CID 46852573

IUPAC3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
InChIKeyVHSKMAKWSMXFDY-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.35
Rot. Bonds5

About 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 46852573) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID46852573
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
InChIKeyVHSKMAKWSMXFDY-UHFFFAOYSA-N
XLogP2.35
TPSA156.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
N4-(benzo[d][1,3]dioxol-4-yl)-N2-(3-(methylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 52949373
2-(5-chloro-2-(4-(3-(ethylamino)pyrrolidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-ylamino)-N-isopropylbenzenesulfonamide
CID 45482613
2-(5-chloro-2-(4-(3-(dimethylamino)pyrrolidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-ylamino)-N-isopropylbenzenesulfonamide
CID 45482619
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66659531
5-[[2-(3,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659585
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66660087
5-[[5-Methyl-2-[[3-(methylsulfonyl)phenyl]amino]-4-pyrimidinyl]amino]-2(3H)-benzoxazolone
CID 77105030
N-(1-(4-(5-chloro-4-(2-(N-isopropylsulfamoyl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)pyrrolidin-3-yl)-N-methylacetamide
CID 45482615
1-[4-[[5-Chloro-4-[3-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155542282
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 168270856
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 168271616

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 46852573) is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VHSKMAKWSMXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24).
What are the key properties of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 46852573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).