5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine

C21H18F2N4O4 — CID 122604662

IUPAC5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(/C=C/c2cnc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C21H18F2N4O4/c1-12-5-4-6-15(27(28)29)20(12)26-21-24-10-13(11-25-21)7-8-14-18(22)16(30-2)9-17(31-3)19(14)23/h4-11H,1-3H3,(H,24,25,26)/b8-7+
InChIKeyOCHVGUVZPRNROB-BQYQJAHWSA-N
MW428.40 g/mol
LogP4.90
Rot. Bonds7

About 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine

5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine (PubChem CID 122604662) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine
PubChem CID122604662
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(/C=C/c2cnc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C21H18F2N4O4/c1-12-5-4-6-15(27(28)29)20(12)26-21-24-10-13(11-25-21)7-8-14-18(22)16(30-2)9-17(31-3)19(14)23/h4-11H,1-3H3,(H,24,25,26)/b8-7+
InChIKeyOCHVGUVZPRNROB-BQYQJAHWSA-N
XLogP4.90
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine
CID 122604552
3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-methyl-6-nitrophenyl)-2H-pyrano[3,2-c]pyridin-7-amine
CID 141480783
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide
CID 51058232
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine
CID 139514559
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
CID 18970575
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
5-bromo-3-methyl-N-(2-methyl-6-nitrophenyl)pyrazin-2-amine
CID 170960308

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine (CID 122604662) is 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine is COc1cc(OC)c(F)c(/C=C/c2cnc(Nc3c(C)cccc3[N+](=O)[O-])nc2)c1F.
What is the InChIKey of 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine?
The InChIKey is OCHVGUVZPRNROB-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-12-5-4-6-15(27(28)29)20(12)26-21-24-10-13(11-25-21)7-8-14-18(22)16(30-2)9-17(31-3)19(14)23/h4-11H,1-3H3,(H,24,25,26)/b8-7+.
What are the key properties of 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine?
5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine has a molecular weight of 428.40 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 122604662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).