6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine

C11H10FN5O3 — CID 10731331

IUPAC6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(OCc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN5O3/c12-7-3-1-6(2-4-7)5-20-10-8(17(18)19)9(13)15-11(14)16-10/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyXLRWFFQIDDCEFH-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.27
Rot. Bonds4

About 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine

6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine (PubChem CID 10731331) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine
PubChem CID10731331
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Name6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(OCc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN5O3/c12-7-3-1-6(2-4-7)5-20-10-8(17(18)19)9(13)15-11(14)16-10/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyXLRWFFQIDDCEFH-UHFFFAOYSA-N
XLogP1.27
TPSA130.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.27
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

2-Pyrimidinamine, 4-methyl-5-nitro-6-(phenylmethoxy)-
CID 10244340
2,4-Diamino-6-benzyloxy-5-nitrosopyrimidine
CID 181029
6-Benzyloxy-5-nitro-pyrimidine-2,4-diamine
CID 9860003
6-(3,4-Dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 2959331
6-(4-Ethylphenoxy)-5-nitropyrimidin-4-amine
CID 2960274
6-(4-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 3454625
5-Nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 3624346
2,5,6-Triamino-4-Benzyloxypyrimidine
CID 9816044
2-Amino-4-benzyloxy-5-nitropyrimidine
CID 10263922
5-Nitroso-6-(4-fluorobenzyloxy)pyrimidine-2,4-diamine
CID 10264728
8-Oxo-Benzylguanine
CID 10422576
6-(2-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 4131957

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine (CID 10731331) is 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine is Nc1nc(N)c([N+](=O)[O-])c(OCc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine?
The InChIKey is XLRWFFQIDDCEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c12-7-3-1-6(2-4-7)5-20-10-8(17(18)19)9(13)15-11(14)16-10/h1-4H,5H2,(H4,13,14,15,16).
What are the key properties of 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine?
6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine has a molecular weight of 279.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methoxy]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10731331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).