6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C19H17BrFN5O2 — CID 23477832

IUPAC6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrFN5O2/c1-3-25(14-6-4-5-12(2)9-14)19-17(26(27)28)18(22-11-23-19)24-16-8-7-13(20)10-15(16)21/h4-11H,3H2,1-2H3,(H,22,23,24)
InChIKeyASVDBTBEMCQNHE-UHFFFAOYSA-N
MW446.28 g/mol
LogP5.50
Rot. Bonds6

About 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477832) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23477832
Molecular FormulaC19H17BrFN5O2
Molecular Weight446.28 g/mol
Exact Mass445.05
IUPAC Name6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrFN5O2/c1-3-25(14-6-4-5-12(2)9-14)19-17(26(27)28)18(22-11-23-19)24-16-8-7-13(20)10-15(16)21/h4-11H,3H2,1-2H3,(H,22,23,24)
InChIKeyASVDBTBEMCQNHE-UHFFFAOYSA-N
XLogP5.50
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.28
LogP ≤ 55.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477832) is 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ASVDBTBEMCQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-3-25(14-6-4-5-12(2)9-14)19-17(26(27)28)18(22-11-23-19)24-16-8-7-13(20)10-15(16)21/h4-11H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 446.28 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).