2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile

C24H16N4O4 — CID 142491782

IUPAC2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc2c3c(c(=O)oc2c1)C(c1ccc(-c2cncnc2)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C24H16N4O4/c1-30-16-6-7-17-19(8-16)31-24(29)21-20(18(9-25)23(26)32-22(17)21)14-4-2-13(3-5-14)15-10-27-12-28-11-15/h2-8,10-12,20H,26H2,1H3
InChIKeyRBNWQKGOUMOOBI-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.48
Rot. Bonds3

About 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491782) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491782
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc2c3c(c(=O)oc2c1)C(c1ccc(-c2cncnc2)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C24H16N4O4/c1-30-16-6-7-17-19(8-16)31-24(29)21-20(18(9-25)23(26)32-22(17)21)14-4-2-13(3-5-14)15-10-27-12-28-11-15/h2-8,10-12,20H,26H2,1H3
InChIKeyRBNWQKGOUMOOBI-UHFFFAOYSA-N
XLogP3.48
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491728
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491863
2-amino-9-methoxy-4-(4-methoxy-3-pyridin-3-ylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491924
2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491760
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491826
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
CID 158420909

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491782) is 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2c3c(c(=O)oc2c1)C(c1ccc(-c2cncnc2)cc1)C(C#N)=C(N)O3.
What is the InChIKey of 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is RBNWQKGOUMOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4/c1-30-16-6-7-17-19(8-16)31-24(29)21-20(18(9-25)23(26)32-22(17)21)14-4-2-13(3-5-14)15-10-27-12-28-11-15/h2-8,10-12,20H,26H2,1H3.
What are the key properties of 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 424.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).