4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine

C11H9F2N5O3 — CID 80757754

IUPAC4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N5O3/c12-11(13)21-7-3-1-6(2-4-7)17-10-8(18(19)20)9(14)15-5-16-10/h1-5,11H,(H3,14,15,16,17)
InChIKeyLEGBEEYRGZDFOS-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.31
Rot. Bonds5

About 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80757754) has the molecular formula C11H9F2N5O3 and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80757754
Molecular FormulaC11H9F2N5O3
Molecular Weight297.22 g/mol
Exact Mass297.07
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N5O3/c12-11(13)21-7-3-1-6(2-4-7)17-10-8(18(19)20)9(14)15-5-16-10/h1-5,11H,(H3,14,15,16,17)
InChIKeyLEGBEEYRGZDFOS-UHFFFAOYSA-N
XLogP2.31
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
CID 80728847
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine (CID 80757754) is 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc(OC(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is LEGBEEYRGZDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O3/c12-11(13)21-7-3-1-6(2-4-7)17-10-8(18(19)20)9(14)15-5-16-10/h1-5,11H,(H3,14,15,16,17).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 297.22 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80757754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).