6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

C18H15F2N5O2 — CID 22528316

IUPAC6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15F2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-13-7-8-14(19)15(20)9-13/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyXGZYNOZCYZIBRG-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.58
Rot. Bonds6

About 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 22528316) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
PubChem CID22528316
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15F2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-13-7-8-14(19)15(20)9-13/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyXGZYNOZCYZIBRG-UHFFFAOYSA-N
XLogP4.58
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.58
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-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23483543
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
N'-[6-(3,4-difluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536999
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
N-(3,4-difluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530733
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (CID 22528316) is 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is CC(Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is XGZYNOZCYZIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-13-7-8-14(19)15(20)9-13/h2-11H,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 371.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22528316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).