2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one

C21H19N3O2 — CID 108777388

IUPAC2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(Nc3cc(-c4ccccc4)ncn3)ccc2O1
InChIInChI=1S/C21H19N3O2/c1-21(2)12-18(25)16-10-15(8-9-19(16)26-21)24-20-11-17(22-13-23-20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyMGAKQVOKCAVUNG-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.63
Rot. Bonds3

About 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one

2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one (PubChem CID 108777388) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one
PubChem CID108777388
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(Nc3cc(-c4ccccc4)ncn3)ccc2O1
InChIInChI=1S/C21H19N3O2/c1-21(2)12-18(25)16-10-15(8-9-19(16)26-21)24-20-11-17(22-13-23-20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyMGAKQVOKCAVUNG-UHFFFAOYSA-N
XLogP4.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one (CID 108777388) is 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one is CC1(C)CC(=O)c2cc(Nc3cc(-c4ccccc4)ncn3)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one?
The InChIKey is MGAKQVOKCAVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-21(2)12-18(25)16-10-15(8-9-19(16)26-21)24-20-11-17(22-13-23-20)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one?
2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one has a molecular weight of 345.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one is sourced from PubChem (CID 108777388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).