4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C11H10FN5O3 — CID 80804524

IUPAC4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(F)ccc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O3/c1-20-8-4-6(12)2-3-7(8)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyJWTLHDBHRJLFLV-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.86
Rot. Bonds4

About 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80804524) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80804524
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Name4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(F)ccc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O3/c1-20-8-4-6(12)2-3-7(8)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyJWTLHDBHRJLFLV-UHFFFAOYSA-N
XLogP1.86
TPSA116.20 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 ≤ 51.86
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-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 107594461
6-chloro-N-(4-fluoro-2-methoxyphenyl)-5-methylpyrimidin-4-amine
CID 63728648
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
5-ethyl-N-(4-fluoro-2-methoxyphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80905202
N-(4-fluoro-2-iodophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80930163
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 80804524) is 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1cc(F)ccc1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JWTLHDBHRJLFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c1-20-8-4-6(12)2-3-7(8)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80804524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).