4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

C18H15F2N5O2 — CID 23490029

IUPAC4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F2N5O2/c19-13-6-7-14(20)15(10-13)24-18-16(25(26)27)17(22-11-23-18)21-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,21,22,23,24)
InChIKeyFBZQGKBGPAGAJF-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.06
Rot. Bonds7

About 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23490029) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23490029
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F2N5O2/c19-13-6-7-14(20)15(10-13)24-18-16(25(26)27)17(22-11-23-18)21-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,21,22,23,24)
InChIKeyFBZQGKBGPAGAJF-UHFFFAOYSA-N
XLogP4.06
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.06
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

4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535812
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490056
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (CID 23490029) is 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cc(F)ccc1F.
What is the InChIKey of 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is FBZQGKBGPAGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c19-13-6-7-14(20)15(10-13)24-18-16(25(26)27)17(22-11-23-18)21-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,21,22,23,24).
What are the key properties of 4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 371.35 g/mol, XLogP of 4.06, 7 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)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23490029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).