4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one

C20H11N3O4 — CID 987609

IUPAC4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C20H11N3O4/c21-17-15-16(11-6-2-4-8-14(11)27-20(15)25)22-18(23-17)12-9-10-5-1-3-7-13(10)26-19(12)24/h1-9H,(H2,21,22,23)
InChIKeyZRSRUKQEHMSIGV-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.09
Rot. Bonds1

About 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one

4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one (PubChem CID 987609) has the molecular formula C20H11N3O4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one
PubChem CID987609
Molecular FormulaC20H11N3O4
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C20H11N3O4/c21-17-15-16(11-6-2-4-8-14(11)27-20(15)25)22-18(23-17)12-9-10-5-1-3-7-13(10)26-19(12)24/h1-9H,(H2,21,22,23)
InChIKeyZRSRUKQEHMSIGV-UHFFFAOYSA-N
XLogP3.09
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one (CID 987609) is 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one is Nc1nc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is ZRSRUKQEHMSIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4/c21-17-15-16(11-6-2-4-8-14(11)27-20(15)25)22-18(23-17)12-9-10-5-1-3-7-13(10)26-19(12)24/h1-9H,(H2,21,22,23).
What are the key properties of 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one?
4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 357.33 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-oxochromen-3-yl)chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).