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

C19H18N6O4S — CID 25127317

IUPAC3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H18N6O4S/c1-11-9-21-19(23-12-3-2-4-14(7-12)30(20,27)28)25-18(11)22-13-5-6-16-15(8-13)24-17(26)10-29-16/h2-9H,10H2,1H3,(H,24,26)(H2,20,27,28)(H2,21,22,23,25)
InChIKeyGPGUSCHJPBLYHX-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.25
Rot. Bonds5

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

3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25127317) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25127317
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H18N6O4S/c1-11-9-21-19(23-12-3-2-4-14(7-12)30(20,27)28)25-18(11)22-13-5-6-16-15(8-13)24-17(26)10-29-16/h2-9H,10H2,1H3,(H,24,26)(H2,20,27,28)(H2,21,22,23,25)
InChIKeyGPGUSCHJPBLYHX-UHFFFAOYSA-N
XLogP2.25
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25127317) is 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GPGUSCHJPBLYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-11-9-21-19(23-12-3-2-4-14(7-12)30(20,27)28)25-18(11)22-13-5-6-16-15(8-13)24-17(26)10-29-16/h2-9H,10H2,1H3,(H,24,26)(H2,20,27,28)(H2,21,22,23,25).
What are the key properties of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 426.46 g/mol, XLogP of 2.25, 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-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25127317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).