(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C23H22N4O4 — CID 7681278

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCc1ccc2nc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc(=O)n2c1
InChIInChI=1S/C23H22N4O4/c1-14(2)11-27-22(29)18-7-5-4-6-17(18)21(25-27)23(30)31-13-16-10-20(28)26-12-15(3)8-9-19(26)24-16/h4-10,12,14H,11,13H2,1-3H3
InChIKeyLSANXPVQELROBG-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.73
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7681278) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID7681278
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCc1ccc2nc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc(=O)n2c1
InChIInChI=1S/C23H22N4O4/c1-14(2)11-27-22(29)18-7-5-4-6-17(18)21(25-27)23(30)31-13-16-10-20(28)26-12-15(3)8-9-19(26)24-16/h4-10,12,14H,11,13H2,1-3H3
InChIKeyLSANXPVQELROBG-UHFFFAOYSA-N
XLogP2.73
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 51210301
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyridine-2-carboxylate
CID 7678760
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 8520416
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 7681418
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
CID 51117628
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848505
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 7681278) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is Cc1ccc2nc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is LSANXPVQELROBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)11-27-22(29)18-7-5-4-6-17(18)21(25-27)23(30)31-13-16-10-20(28)26-12-15(3)8-9-19(26)24-16/h4-10,12,14H,11,13H2,1-3H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7681278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).