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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Related Compounds

5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
CID 175208680
3-[3-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]-2,2-dimethylpropanamide
CID 175218053
3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide
CID 175208704
3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175210116
3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175369719
N-[[4-(difluoromethoxy)-3-[6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 146434888
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide
CID 166797958
5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
CID 175210073
2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
CID 150403621

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).