6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine

C23H17BrCl2N4O — CID 42607106

IUPAC6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H17BrCl2N4O/c24-15-3-10-21(31-13-14-1-4-16(25)5-2-14)19(11-15)20-12-22(30-23(27)29-20)28-18-8-6-17(26)7-9-18/h1-12H,13H2,(H3,27,28,29,30)
InChIKeyLHVBQBGXQFOHBH-UHFFFAOYSA-N
MW516.23 g/mol
LogP7.12
Rot. Bonds6

About 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine

6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 42607106) has the molecular formula C23H17BrCl2N4O and a molecular weight of 516.23 g/mol. Its IUPAC name is 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID42607106
Molecular FormulaC23H17BrCl2N4O
Molecular Weight516.23 g/mol
Exact Mass514.00
IUPAC Name6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H17BrCl2N4O/c24-15-3-10-21(31-13-14-1-4-16(25)5-2-14)19(11-15)20-12-22(30-23(27)29-20)28-18-8-6-17(26)7-9-18/h1-12H,13H2,(H3,27,28,29,30)
InChIKeyLHVBQBGXQFOHBH-UHFFFAOYSA-N
XLogP7.12
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 42607106) is 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1.
What is the InChIKey of 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is LHVBQBGXQFOHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N4O/c24-15-3-10-21(31-13-14-1-4-16(25)5-2-14)19(11-15)20-12-22(30-23(27)29-20)28-18-8-6-17(26)7-9-18/h1-12H,13H2,(H3,27,28,29,30).
What are the key properties of 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 516.23 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 42607106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).