5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine

C24H25F2N5O6 — CID 122604552

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3c(C)cc(N4CCOCC4)cc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C24H25F2N5O6/c1-14-8-15(30-4-6-36-7-5-30)9-18(31(32)33)23(14)29-24-27-11-16(12-28-24)37-13-17-21(25)19(34-2)10-20(35-3)22(17)26/h8-12H,4-7,13H2,1-3H3,(H,27,28,29)
InChIKeyGMRGILHHKBFSGP-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.15
Rot. Bonds9

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine (PubChem CID 122604552) has the molecular formula C24H25F2N5O6 and a molecular weight of 517.49 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine
PubChem CID122604552
Molecular FormulaC24H25F2N5O6
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3c(C)cc(N4CCOCC4)cc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C24H25F2N5O6/c1-14-8-15(30-4-6-36-7-5-30)9-18(31(32)33)23(14)29-24-27-11-16(12-28-24)37-13-17-21(25)19(34-2)10-20(35-3)22(17)26/h8-12H,4-7,13H2,1-3H3,(H,27,28,29)
InChIKeyGMRGILHHKBFSGP-UHFFFAOYSA-N
XLogP4.15
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine (CID 122604552) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3c(C)cc(N4CCOCC4)cc3[N+](=O)[O-])nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine?
The InChIKey is GMRGILHHKBFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O6/c1-14-8-15(30-4-6-36-7-5-30)9-18(31(32)33)23(14)29-24-27-11-16(12-28-24)37-13-17-21(25)19(34-2)10-20(35-3)22(17)26/h8-12H,4-7,13H2,1-3H3,(H,27,28,29).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine has a molecular weight of 517.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 122604552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).