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

C21H17N5O4 — CID 66713737

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

5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713737) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66713737
• Molecular Formula: C21H17N5O4
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.13
• IUPAC Name: 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2cc(C)c3c(c2)C(=O)OC3)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C21H17N5O4/c1-10-5-13(6-14-15(10)9-29-19(14)27)24-20-22-8-11(2)18(26-20)23-12-3-4-17-16(7-12)25-21(28)30-17/h3-8H,9H2,1-2H3,(H,25,28)(H2,22,23,24,26)
• InChIKey: YZJYFHDRGFODCL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713737) is 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(C)c3c(c2)C(=O)OC3)nc1Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is YZJYFHDRGFODCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-10-5-13(6-14-15(10)9-29-19(14)27)24-20-22-8-11(2)18(26-20)23-12-3-4-17-16(7-12)25-21(28)30-17/h3-8H,9H2,1-2H3,(H,25,28)(H2,22,23,24,26).

What are the key properties of 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 403.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-methyl-2-[(7-methyl-3-oxo-1H-2-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).