(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H18N4O4 — CID 135739533

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C21H18N4O4/c1-13-5-4-10-25-18(26)11-14(22-20(13)25)12-29-19(27)9-8-17-23-16-7-3-2-6-15(16)21(28)24-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,28)
InChIKeyWKKRRQHJBZLABL-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.92
Rot. Bonds5

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135739533) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135739533
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C21H18N4O4/c1-13-5-4-10-25-18(26)11-14(22-20(13)25)12-29-19(27)9-8-17-23-16-7-3-2-6-15(16)21(28)24-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,28)
InChIKeyWKKRRQHJBZLABL-UHFFFAOYSA-N
XLogP1.92
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831748
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 43023457
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
[2-(N-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135478532
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
2-(2-aminoethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 115022990

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135739533) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1cccn2c(=O)cc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is WKKRRQHJBZLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-5-4-10-25-18(26)11-14(22-20(13)25)12-29-19(27)9-8-17-23-16-7-3-2-6-15(16)21(28)24-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24,28).
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 390.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135739533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).