2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde

C22H25F3N4O2 — CID 174678991

IUPAC2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde
SMILESCN1C(N)=NC(C)(c2cc(Nc3ccccc3OC(F)F)ccc2F)C(C)(C)C1C=O
InChIInChI=1S/C22H25F3N4O2/c1-21(2)18(12-30)29(4)20(26)28-22(21,3)14-11-13(9-10-15(14)23)27-16-7-5-6-8-17(16)31-19(24)25/h5-12,18-19,27H,1-4H3,(H2,26,28)
InChIKeyBGJZCQFVUUJGTC-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.24
Rot. Bonds6

About 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde

2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde (PubChem CID 174678991) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde
PubChem CID174678991
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde
SMILESCN1C(N)=NC(C)(c2cc(Nc3ccccc3OC(F)F)ccc2F)C(C)(C)C1C=O
InChIInChI=1S/C22H25F3N4O2/c1-21(2)18(12-30)29(4)20(26)28-22(21,3)14-11-13(9-10-15(14)23)27-16-7-5-6-8-17(16)31-19(24)25/h5-12,18-19,27H,1-4H3,(H2,26,28)
InChIKeyBGJZCQFVUUJGTC-UHFFFAOYSA-N
XLogP4.24
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(5-anilino-2-fluorophenyl)-3,5,5,6-tetramethyl-4H-pyrimidin-2-amine
CID 141320536
(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497039
2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
CID 102623842
4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2,5-difluorobenzonitrile
CID 66727633
(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497057
2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727628
2-N-[2-(difluoromethoxy)phenyl]-4-methylpyridine-2,5-diamine
CID 79172716
(6S)-2-amino-6-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497028
(4R)-5,5-difluoro-4-[2-fluoro-5-(2-methylanilino)phenyl]-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009071
(6S)-6-[5-(cyclopentylamino)-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidin-2-amine
CID 141320547
3-[2-(difluoromethoxy)anilino]benzonitrile
CID 102815274
(6S)-2-amino-6-[2-fluoro-5-[(2-methylpyrazol-3-yl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497053

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde?
The IUPAC name of 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde (CID 174678991) is 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde is CN1C(N)=NC(C)(c2cc(Nc3ccccc3OC(F)F)ccc2F)C(C)(C)C1C=O.
What is the InChIKey of 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde?
The InChIKey is BGJZCQFVUUJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-21(2)18(12-30)29(4)20(26)28-22(21,3)14-11-13(9-10-15(14)23)27-16-7-5-6-8-17(16)31-19(24)25/h5-12,18-19,27H,1-4H3,(H2,26,28).
What are the key properties of 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde?
2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde has a molecular weight of 434.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[2-(difluoromethoxy)anilino]-2-fluorophenyl]-3,5,5,6-tetramethyl-4H-pyrimidine-4-carbaldehyde is sourced from PubChem (CID 174678991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).