5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine

C21H22F2N6O6 — CID 122604632

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3nn(C4CCOCC4)cc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C21H22F2N6O6/c1-32-16-7-17(33-2)19(23)14(18(16)22)11-35-13-8-24-21(25-9-13)26-20-15(29(30)31)10-28(27-20)12-3-5-34-6-4-12/h7-10,12H,3-6,11H2,1-2H3,(H,24,25,26,27)
InChIKeyYDWJNMARLQNGEI-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.55
Rot. Bonds9

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 122604632) has the molecular formula C21H22F2N6O6 and a molecular weight of 492.44 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine
PubChem CID122604632
Molecular FormulaC21H22F2N6O6
Molecular Weight492.44 g/mol
Exact Mass492.16
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3nn(C4CCOCC4)cc3[N+](=O)[O-])nc2)c1F
InChIInChI=1S/C21H22F2N6O6/c1-32-16-7-17(33-2)19(23)14(18(16)22)11-35-13-8-24-21(25-9-13)26-20-15(29(30)31)10-28(27-20)12-3-5-34-6-4-12/h7-10,12H,3-6,11H2,1-2H3,(H,24,25,26,27)
InChIKeyYDWJNMARLQNGEI-UHFFFAOYSA-N
XLogP3.55
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine (CID 122604632) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3nn(C4CCOCC4)cc3[N+](=O)[O-])nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is YDWJNMARLQNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O6/c1-32-16-7-17(33-2)19(23)14(18(16)22)11-35-13-8-24-21(25-9-13)26-20-15(29(30)31)10-28(27-20)12-3-5-34-6-4-12/h7-10,12H,3-6,11H2,1-2H3,(H,24,25,26,27).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 492.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 122604632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).