(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C21H18N4O4 — CID 55355841

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1cccc2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc(=O)n12
InChIInChI=1S/C21H18N4O4/c1-14-6-5-9-18-22-15(12-20(27)24(14)18)13-29-21(28)17-10-11-19(26)25(23-17)16-7-3-2-4-8-16/h2-9,12H,10-11,13H2,1H3
InChIKeyKRVHUGAYCWQQPG-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.23
Rot. Bonds4

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 55355841) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID55355841
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCc1cccc2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc(=O)n12
InChIInChI=1S/C21H18N4O4/c1-14-6-5-9-18-22-15(12-20(27)24(14)18)13-29-21(28)17-10-11-19(26)25(23-17)16-7-3-2-4-8-16/h2-9,12H,10-11,13H2,1H3
InChIKeyKRVHUGAYCWQQPG-UHFFFAOYSA-N
XLogP2.23
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 55355841) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is Cc1cccc2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is KRVHUGAYCWQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-14-6-5-9-18-22-15(12-20(27)24(14)18)13-29-21(28)17-10-11-19(26)25(23-17)16-7-3-2-4-8-16/h2-9,12H,10-11,13H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 55355841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).