methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H23N3O6 — CID 42889980

About methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 42889980) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• PubChem CID: 42889980
• Molecular Formula: C19H23N3O6
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.16
• IUPAC Name: methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(C(=O)OC)Oc3ccccc32)NC(=O)NC1C
• InChI: InChI=1S/C19H23N3O6/c1-4-27-18(24)16-11(2)20-19(25)21-12(16)9-22-10-15(17(23)26-3)28-14-8-6-5-7-13(14)22/h5-8,11,15H,4,9-10H2,1-3H3,(H2,20,21,25)
• InChIKey: PNVSLMPJVSHLTF-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The IUPAC name of methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 42889980) is methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

What is the SMILES notation for methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The canonical SMILES for methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1=C(CN2CC(C(=O)OC)Oc3ccccc32)NC(=O)NC1C.

What is the InChIKey of methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The InChIKey is PNVSLMPJVSHLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-4-27-18(24)16-11(2)20-19(25)21-12(16)9-22-10-15(17(23)26-3)28-14-8-6-5-7-13(14)22/h5-8,11,15H,4,9-10H2,1-3H3,(H2,20,21,25).

What are the key properties of methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42889980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).