5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one

C21H16N2O2 — CID 71549621

IUPAC5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1cncnc1
InChIInChI=1S/C21H16N2O2/c1-13-8-18-21(14(2)20(13)16-10-22-12-23-11-16)17(9-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyLVVNSYKVOMUXHK-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.53
Rot. Bonds2

About 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one

5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one (PubChem CID 71549621) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one
PubChem CID71549621
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1cncnc1
InChIInChI=1S/C21H16N2O2/c1-13-8-18-21(14(2)20(13)16-10-22-12-23-11-16)17(9-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyLVVNSYKVOMUXHK-UHFFFAOYSA-N
XLogP4.53
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one?
The IUPAC name of 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one (CID 71549621) is 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one.
What is the SMILES notation for 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one?
The canonical SMILES for 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1cncnc1.
What is the InChIKey of 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one?
The InChIKey is LVVNSYKVOMUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-13-8-18-21(14(2)20(13)16-10-22-12-23-11-16)17(9-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one?
5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one has a molecular weight of 328.37 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-phenyl-6-pyrimidin-5-ylchromen-2-one is sourced from PubChem (CID 71549621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).