6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine

C20H20BrClN4O — CID 42607220

IUPAC6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C20H20BrClN4O/c1-2-3-10-27-18-9-4-13(21)11-16(18)17-12-19(26-20(23)25-17)24-15-7-5-14(22)6-8-15/h4-9,11-12H,2-3,10H2,1H3,(H3,23,24,25,26)
InChIKeyUMGHPHHPOUSVTG-UHFFFAOYSA-N
MW447.76 g/mol
LogP6.06
Rot. Bonds7

About 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine

6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 42607220) has the molecular formula C20H20BrClN4O and a molecular weight of 447.76 g/mol. Its IUPAC name is 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID42607220
Molecular FormulaC20H20BrClN4O
Molecular Weight447.76 g/mol
Exact Mass446.05
IUPAC Name6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C20H20BrClN4O/c1-2-3-10-27-18-9-4-13(21)11-16(18)17-12-19(26-20(23)25-17)24-15-7-5-14(22)6-8-15/h4-9,11-12H,2-3,10H2,1H3,(H3,23,24,25,26)
InChIKeyUMGHPHHPOUSVTG-UHFFFAOYSA-N
XLogP6.06
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 42607220) is 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is CCCCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is UMGHPHHPOUSVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O/c1-2-3-10-27-18-9-4-13(21)11-16(18)17-12-19(26-20(23)25-17)24-15-7-5-14(22)6-8-15/h4-9,11-12H,2-3,10H2,1H3,(H3,23,24,25,26).
What are the key properties of 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 447.76 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-butoxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 42607220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).