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

C18H15F2N5O2 — CID 23479539

IUPAC4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15F2N5O2/c1-10-5-11(2)7-13(6-10)23-17-16(25(26)27)18(22-9-21-17)24-15-8-12(19)3-4-14(15)20/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyYXXFTUZQTISDEG-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.77
Rot. Bonds5

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

4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23479539) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23479539
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15F2N5O2/c1-10-5-11(2)7-13(6-10)23-17-16(25(26)27)18(22-9-21-17)24-15-8-12(19)3-4-14(15)20/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyYXXFTUZQTISDEG-UHFFFAOYSA-N
XLogP4.77
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22538664
4-N-(2,5-difluorophenyl)-6-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22538659
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538641
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23479539) is 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(C)cc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YXXFTUZQTISDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-10-5-11(2)7-13(6-10)23-17-16(25(26)27)18(22-9-21-17)24-15-8-12(19)3-4-14(15)20/h3-9H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 371.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).