4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine

C18H16FN5O4 — CID 23494962

IUPAC4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H16FN5O4/c1-27-13-7-8-14(15(9-13)28-2)23-18-16(24(25)26)17(20-10-21-18)22-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyXVYWGZLNWMZVSN-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.03
Rot. Bonds7

About 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494962) has the molecular formula C18H16FN5O4 and a molecular weight of 385.36 g/mol. Its IUPAC name is 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494962
Molecular FormulaC18H16FN5O4
Molecular Weight385.36 g/mol
Exact Mass385.12
IUPAC Name4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H16FN5O4/c1-27-13-7-8-14(15(9-13)28-2)23-18-16(24(25)26)17(20-10-21-18)22-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyXVYWGZLNWMZVSN-UHFFFAOYSA-N
XLogP4.03
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80804524
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23494962) is 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XVYWGZLNWMZVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O4/c1-27-13-7-8-14(15(9-13)28-2)23-18-16(24(25)26)17(20-10-21-18)22-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 385.36 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).