3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C23H22N6O3 — CID 175758252

IUPAC3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CCCN(C)C3=O)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C23H22N6O3/c1-14-13-24-22(25-16-9-10-17-15(12-16)6-5-11-28(2)21(17)30)26-20(14)27-29-18-7-3-4-8-19(18)32-23(29)31/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H2,24,25,26,27)
InChIKeyKYJRIIUKSCYFSM-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.33
Rot. Bonds4

About 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175758252) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175758252
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc3c(c2)CCCN(C)C3=O)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C23H22N6O3/c1-14-13-24-22(25-16-9-10-17-15(12-16)6-5-11-28(2)21(17)30)26-20(14)27-29-18-7-3-4-8-19(18)32-23(29)31/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H2,24,25,26,27)
InChIKeyKYJRIIUKSCYFSM-UHFFFAOYSA-N
XLogP3.33
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175758252) is 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc3c(c2)CCCN(C)C3=O)nc1Nn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is KYJRIIUKSCYFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-13-24-22(25-16-9-10-17-15(12-16)6-5-11-28(2)21(17)30)26-20(14)27-29-18-7-3-4-8-19(18)32-23(29)31/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 430.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175758252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).