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

C19H18N6O4S — CID 66659531

IUPAC3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-15-16(9-13)29-19(26)25(15)2/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)
InChIKeyQPKFDUVBPMJDOY-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.36
Rot. Bonds5

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

3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 66659531) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID66659531
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-15-16(9-13)29-19(26)25(15)2/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)
InChIKeyQPKFDUVBPMJDOY-UHFFFAOYSA-N
XLogP2.36
TPSA145.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 66659531) is 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is QPKFDUVBPMJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-11-10-21-18(23-12-4-3-5-14(8-12)30(20,27)28)24-17(11)22-13-6-7-15-16(9-13)29-19(26)25(15)2/h3-10H,1-2H3,(H2,20,27,28)(H2,21,22,23,24).
What are the key properties of 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 426.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 66659531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).