3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide

C22H26ClN5O2 — CID 175208704

IUPAC3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnn(C(C)(C)C)c3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C22H26ClN5O2/c1-21(2,3)28-12-14(11-25-28)17-9-18(29)27-19(26-17)15-8-13(6-7-16(15)23)10-22(4,5)20(24)30/h6-9,11-12H,10H2,1-5H3,(H2,24,30)(H,26,27,29)
InChIKeyYBGKIFJIUTXHED-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.76
Rot. Bonds5

About 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide

3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide (PubChem CID 175208704) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide
PubChem CID175208704
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnn(C(C)(C)C)c3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C22H26ClN5O2/c1-21(2,3)28-12-14(11-25-28)17-9-18(29)27-19(26-17)15-8-13(6-7-16(15)23)10-22(4,5)20(24)30/h6-9,11-12H,10H2,1-5H3,(H2,24,30)(H,26,27,29)
InChIKeyYBGKIFJIUTXHED-UHFFFAOYSA-N
XLogP3.76
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide
CID 175215683
3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 175215669
3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175369719
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137223816
5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
CID 175208680
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-3-[4-[4-(diethylaminosulfanyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 145302672
2-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771836
2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136782050
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-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide (CID 175208704) is 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnn(C(C)(C)C)c3)cc(=O)[nH]2)c1)C(N)=O.
What is the InChIKey of 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide?
The InChIKey is YBGKIFJIUTXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-21(2,3)28-12-14(11-25-28)17-9-18(29)27-19(26-17)15-8-13(6-7-16(15)23)10-22(4,5)20(24)30/h6-9,11-12H,10H2,1-5H3,(H2,24,30)(H,26,27,29).
What are the key properties of 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide?
3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide has a molecular weight of 427.94 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175208704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).