2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C11H9F2N5O2 — CID 143177853

IUPAC2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2cc(F)cc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N5O2/c12-7-1-6(2-8(13)3-7)4-15-11-16-5-9(18(19)20)10(14)17-11/h1-3,5H,4H2,(H3,14,15,16,17)
InChIKeyGXAWQXWHSOICHF-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.86
Rot. Bonds4

About 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 143177853) has the molecular formula C11H9F2N5O2 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID143177853
Molecular FormulaC11H9F2N5O2
Molecular Weight281.22 g/mol
Exact Mass281.07
IUPAC Name2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2cc(F)cc(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N5O2/c12-7-1-6(2-8(13)3-7)4-15-11-16-5-9(18(19)20)10(14)17-11/h1-3,5H,4H2,(H3,14,15,16,17)
InChIKeyGXAWQXWHSOICHF-UHFFFAOYSA-N
XLogP1.86
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.86
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

2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133274418
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133274461
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 143177853) is 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2cc(F)cc(F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is GXAWQXWHSOICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O2/c12-7-1-6(2-8(13)3-7)4-15-11-16-5-9(18(19)20)10(14)17-11/h1-3,5H,4H2,(H3,14,15,16,17).
What are the key properties of 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 281.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 143177853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).