(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C21H19N3O5 — CID 167872199

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1CC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)Oc2ccccc21
InChIInChI=1S/C21H19N3O5/c1-13-7-8-19-22-15(9-20(26)24(19)10-13)12-28-21(27)18-11-23(14(2)25)16-5-3-4-6-17(16)29-18/h3-10,18H,11-12H2,1-2H3
InChIKeyZKDPFVFRDQSJMD-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.86
Rot. Bonds3

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 167872199) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID167872199
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1CC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)Oc2ccccc21
InChIInChI=1S/C21H19N3O5/c1-13-7-8-19-22-15(9-20(26)24(19)10-13)12-28-21(27)18-11-23(14(2)25)16-5-3-4-6-17(16)29-18/h3-10,18H,11-12H2,1-2H3
InChIKeyZKDPFVFRDQSJMD-UHFFFAOYSA-N
XLogP1.86
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 167872199) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1CC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)Oc2ccccc21.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is ZKDPFVFRDQSJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-7-8-19-22-15(9-20(26)24(19)10-13)12-28-21(27)18-11-23(14(2)25)16-5-3-4-6-17(16)29-18/h3-10,18H,11-12H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 167872199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).