methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate

C16H12N4O4 — CID 2961913

IUPACmethyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H12N4O4/c1-23-16(22)9-4-2-8(3-5-9)11-10(6-17)13(18)24-15-12(11)14(21)19-7-20-15/h2-5,7,11H,18H2,1H3,(H,19,20,21)
InChIKeyOYDHRDMDTVXIDA-UHFFFAOYSA-N
MW324.30 g/mol
LogP0.77
Rot. Bonds2

About methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate

methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate (PubChem CID 2961913) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate
PubChem CID2961913
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Namemethyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H12N4O4/c1-23-16(22)9-4-2-8(3-5-9)11-10(6-17)13(18)24-15-12(11)14(21)19-7-20-15/h2-5,7,11H,18H2,1H3,(H,19,20,21)
InChIKeyOYDHRDMDTVXIDA-UHFFFAOYSA-N
XLogP0.77
TPSA131.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate?
The IUPAC name of methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate (CID 2961913) is methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1.
What is the InChIKey of methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate?
The InChIKey is OYDHRDMDTVXIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-23-16(22)9-4-2-8(3-5-9)11-10(6-17)13(18)24-15-12(11)14(21)19-7-20-15/h2-5,7,11H,18H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate?
methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate has a molecular weight of 324.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-amino-6-cyano-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzoate is sourced from PubChem (CID 2961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).