4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C17H13F2N5O3 — CID 23482538

IUPAC4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13F2N5O3/c1-27-12-4-2-3-11(8-12)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-10(18)7-13(14)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyPLBGKZOVXRLHMN-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.16
Rot. Bonds6

About 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482538) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482538
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Name4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13F2N5O3/c1-27-12-4-2-3-11(8-12)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-10(18)7-13(14)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyPLBGKZOVXRLHMN-UHFFFAOYSA-N
XLogP4.16
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.16
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-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23482538) is 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1cccc(Nc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is PLBGKZOVXRLHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c1-27-12-4-2-3-11(8-12)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-10(18)7-13(14)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 373.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).