2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen

C19H19F3N6O — CID 144520039

IUPAC2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen
SMILES[H]/N=C/c1cnc(Nc2ccnc(OCC(F)F)n2)cc1NCc1ccccc1F.[H][H]
InChIInChI=1S/C19H17F3N6O.H2/c20-14-4-2-1-3-12(14)9-25-15-7-18(26-10-13(15)8-23)27-17-5-6-24-19(28-17)29-11-16(21)22;/h1-8,10,16,23H,9,11H2,(H2,24,25,26,27,28);1H/b23-8+;
InChIKeyIZIZYIMUNACFTQ-XGSKYZIVSA-N
MW404.40 g/mol
LogP4.25
Rot. Bonds9

About 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen

2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen (PubChem CID 144520039) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen
PubChem CID144520039
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen
SMILES[H]/N=C/c1cnc(Nc2ccnc(OCC(F)F)n2)cc1NCc1ccccc1F.[H][H]
InChIInChI=1S/C19H17F3N6O.H2/c20-14-4-2-1-3-12(14)9-25-15-7-18(26-10-13(15)8-23)27-17-5-6-24-19(28-17)29-11-16(21)22;/h1-8,10,16,23H,9,11H2,(H2,24,25,26,27,28);1H/b23-8+;
InChIKeyIZIZYIMUNACFTQ-XGSKYZIVSA-N
XLogP4.25
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2-fluorophenyl)methyl]-5-methanimidoyl-2-N-pyridin-2-ylpyridine-2,4-diamine
CID 144519992
4-N-[(2-fluorophenyl)methyl]-5-methanimidoyl-2-N-(1-methyl-1,2,4-triazol-3-yl)pyridine-2,4-diamine;molecular hydrogen
CID 144519965
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112891171
4-N-(2,4-dichlorophenyl)-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891344
2-N-[(2-fluorophenyl)methyl]-4-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112891339
4-N-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132
N-[6-(2,2-difluoroethoxy)-2-pyridinyl]-4-[(2-fluorophenyl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 123894948
4-N-[4-(diethylamino)phenyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891323
4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891248
4-N-[(2-fluorophenyl)methyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891181
2-N-[(2-fluorophenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891251
4-N-[(2-fluorophenyl)methyl]-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112891151

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen?
The IUPAC name of 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen (CID 144520039) is 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen.
What is the SMILES notation for 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen?
The canonical SMILES for 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen is [H]/N=C/c1cnc(Nc2ccnc(OCC(F)F)n2)cc1NCc1ccccc1F.[H][H].
What is the InChIKey of 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen?
The InChIKey is IZIZYIMUNACFTQ-XGSKYZIVSA-N. The full InChI is InChI=1S/C19H17F3N6O.H2/c20-14-4-2-1-3-12(14)9-25-15-7-18(26-10-13(15)8-23)27-17-5-6-24-19(28-17)29-11-16(21)22;/h1-8,10,16,23H,9,11H2,(H2,24,25,26,27,28);1H/b23-8+;.
What are the key properties of 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen?
2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen has a molecular weight of 404.40 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-4-N-[(2-fluorophenyl)methyl]-5-methanimidoylpyridine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 144520039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).