7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one

C27H23N3O3 — CID 137231869

IUPAC7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one
SMILESCc1ccc(-c2cc(-c3cc4c(cc3O)OC(C)(C)CC4=O)nc(-c3ccncc3)n2)cc1
InChIInChI=1S/C27H23N3O3/c1-16-4-6-17(7-5-16)21-13-22(30-26(29-21)18-8-10-28-11-9-18)19-12-20-24(32)15-27(2,3)33-25(20)14-23(19)31/h4-14,31H,15H2,1-3H3
InChIKeyNADWSNPHHVCHAS-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.63
Rot. Bonds3

About 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one

7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one (PubChem CID 137231869) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one
PubChem CID137231869
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one
SMILESCc1ccc(-c2cc(-c3cc4c(cc3O)OC(C)(C)CC4=O)nc(-c3ccncc3)n2)cc1
InChIInChI=1S/C27H23N3O3/c1-16-4-6-17(7-5-16)21-13-22(30-26(29-21)18-8-10-28-11-9-18)19-12-20-24(32)15-27(2,3)33-25(20)14-23(19)31/h4-14,31H,15H2,1-3H3
InChIKeyNADWSNPHHVCHAS-UHFFFAOYSA-N
XLogP5.63
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one?
The IUPAC name of 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one (CID 137231869) is 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one.
What is the SMILES notation for 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one?
The canonical SMILES for 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one is Cc1ccc(-c2cc(-c3cc4c(cc3O)OC(C)(C)CC4=O)nc(-c3ccncc3)n2)cc1.
What is the InChIKey of 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one?
The InChIKey is NADWSNPHHVCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-4-6-17(7-5-16)21-13-22(30-26(29-21)18-8-10-28-11-9-18)19-12-20-24(32)15-27(2,3)33-25(20)14-23(19)31/h4-14,31H,15H2,1-3H3.
What are the key properties of 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one?
7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one has a molecular weight of 437.50 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,2-dimethyl-6-[6-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-3H-chromen-4-one is sourced from PubChem (CID 137231869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).