methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate

C22H17N3O5 — CID 2229793

IUPACmethyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate
SMILESCCC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C22H17N3O5/c1-3-16(26)23-20-17-18(14-6-4-5-7-15(14)30-22(17)28)24-19(25-20)12-8-10-13(11-9-12)21(27)29-2/h4-11H,3H2,1-2H3,(H,23,24,25,26)
InChIKeyVEKXHQJJVXCGHS-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.54
Rot. Bonds4

About methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate

methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate (PubChem CID 2229793) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate
PubChem CID2229793
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate
SMILESCCC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C22H17N3O5/c1-3-16(26)23-20-17-18(14-6-4-5-7-15(14)30-22(17)28)24-19(25-20)12-8-10-13(11-9-12)21(27)29-2/h4-11H,3H2,1-2H3,(H,23,24,25,26)
InChIKeyVEKXHQJJVXCGHS-UHFFFAOYSA-N
XLogP3.54
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate with MolForge

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Related Compounds

N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
CID 17387882
2-(4-methoxyphenyl)-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)acetamide
CID 3558784
2,2-dimethyl-N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)propanamide
CID 4598501
(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
CID 2068766
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
methyl dibenzofuran-2-carboxylate
CID 3702628
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
CID 152544816
methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544385
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate (CID 2229793) is methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate is CCC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is VEKXHQJJVXCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-3-16(26)23-20-17-18(14-6-4-5-7-15(14)30-22(17)28)24-19(25-20)12-8-10-13(11-9-12)21(27)29-2/h4-11H,3H2,1-2H3,(H,23,24,25,26).
What are the key properties of methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate?
methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 403.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-oxo-4-(propanoylamino)chromeno[4,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 2229793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).