3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide

C22H22F2N4O3 — CID 175215669

IUPAC3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(CC(C)(C)C(N)=O)cc1-c1nc(-c2ccc(OC(F)F)nc2)cc(=O)[nH]1
InChIInChI=1S/C22H22F2N4O3/c1-12-4-5-13(10-22(2,3)20(25)30)8-15(12)19-27-16(9-17(29)28-19)14-6-7-18(26-11-14)31-21(23)24/h4-9,11,21H,10H2,1-3H3,(H2,25,30)(H,27,28,29)
InChIKeyNGPAASRUKNODHW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.46
Rot. Bonds7

About 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide

3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 175215669) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
PubChem CID175215669
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(CC(C)(C)C(N)=O)cc1-c1nc(-c2ccc(OC(F)F)nc2)cc(=O)[nH]1
InChIInChI=1S/C22H22F2N4O3/c1-12-4-5-13(10-22(2,3)20(25)30)8-15(12)19-27-16(9-17(29)28-19)14-6-7-18(26-11-14)31-21(23)24/h4-9,11,21H,10H2,1-3H3,(H2,25,30)(H,27,28,29)
InChIKeyNGPAASRUKNODHW-UHFFFAOYSA-N
XLogP3.46
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide (CID 175215669) is 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide is Cc1ccc(CC(C)(C)C(N)=O)cc1-c1nc(-c2ccc(OC(F)F)nc2)cc(=O)[nH]1.
What is the InChIKey of 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is NGPAASRUKNODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-12-4-5-13(10-22(2,3)20(25)30)8-15(12)19-27-16(9-17(29)28-19)14-6-7-18(26-11-14)31-21(23)24/h4-9,11,21H,10H2,1-3H3,(H2,25,30)(H,27,28,29).
What are the key properties of 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide?
3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 428.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175215669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).