6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

C13H13F2N5O2 — CID 23487631

IUPAC6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F2N5O2/c1-7(2)18-12-11(20(21)22)13(17-6-16-12)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeyPLIKSUHCEVHEHL-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.23
Rot. Bonds5

About 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 23487631) has the molecular formula C13H13F2N5O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID23487631
Molecular FormulaC13H13F2N5O2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13F2N5O2/c1-7(2)18-12-11(20(21)22)13(17-6-16-12)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeyPLIKSUHCEVHEHL-UHFFFAOYSA-N
XLogP3.23
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.23
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-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528316
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
N-(3,4-difluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530733
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
6-N-(5-chloro-2-pyridinyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487536
N'-[6-(3,4-difluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536999
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 23487631) is 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is CC(C)Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is PLIKSUHCEVHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O2/c1-7(2)18-12-11(20(21)22)13(17-6-16-12)19-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 309.28 g/mol, XLogP of 3.23, 5 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-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).