6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C11H9F2N5O2 — CID 91601885

IUPAC6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(Cc2c(F)cccc2F)n1
InChIInChI=1S/C11H9F2N5O2/c12-6-2-1-3-7(13)5(6)4-8-9(18(19)20)10(14)17-11(15)16-8/h1-3H,4H2,(H4,14,15,16,17)
InChIKeyISHZOINEIAKPHN-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.42
Rot. Bonds3

About 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 91601885) has the molecular formula C11H9F2N5O2 and a molecular weight of 281.22 g/mol. Its IUPAC name is 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID91601885
Molecular FormulaC11H9F2N5O2
Molecular Weight281.22 g/mol
Exact Mass281.07
IUPAC Name6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(Cc2c(F)cccc2F)n1
InChIInChI=1S/C11H9F2N5O2/c12-6-2-1-3-7(13)5(6)4-8-9(18(19)20)10(14)17-11(15)16-8/h1-3H,4H2,(H4,14,15,16,17)
InChIKeyISHZOINEIAKPHN-UHFFFAOYSA-N
XLogP1.42
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91075958
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
(3-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 131869126
2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3665152
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
2,6-diamino-5-nitropyrimidine-4-carbaldehyde
CID 174529766
2-(2,3-difluorophenyl)-3-nitropyridin-4-amine
CID 69134185
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
1-(3-chloro-2-nitrophenyl)-2,3-difluorobenzene
CID 67429755

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 91601885) is 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(N)c([N+](=O)[O-])c(Cc2c(F)cccc2F)n1.
What is the InChIKey of 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is ISHZOINEIAKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O2/c12-6-2-1-3-7(13)5(6)4-8-9(18(19)20)10(14)17-11(15)16-8/h1-3H,4H2,(H4,14,15,16,17).
What are the key properties of 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 281.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 91601885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).