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

C24H20BrClN4O2 — CID 59788238

IUPAC6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1OCc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C24H20BrClN4O2/c1-31-21-4-2-3-5-22(21)32-14-15-6-7-16(25)12-19(15)20-13-23(30-24(27)29-20)28-18-10-8-17(26)9-11-18/h2-13H,14H2,1H3,(H3,27,28,29,30)
InChIKeyOMCMIZYNLGRKPK-UHFFFAOYSA-N
MW511.81 g/mol
LogP6.47
Rot. Bonds7

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

6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 59788238) has the molecular formula C24H20BrClN4O2 and a molecular weight of 511.81 g/mol. Its IUPAC name is 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID59788238
Molecular FormulaC24H20BrClN4O2
Molecular Weight511.81 g/mol
Exact Mass510.05
IUPAC Name6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1OCc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C24H20BrClN4O2/c1-31-21-4-2-3-5-22(21)32-14-15-6-7-16(25)12-19(15)20-13-23(30-24(27)29-20)28-18-10-8-17(26)9-11-18/h2-13H,14H2,1H3,(H3,27,28,29,30)
InChIKeyOMCMIZYNLGRKPK-UHFFFAOYSA-N
XLogP6.47
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 59788238) is 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is COc1ccccc1OCc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is OMCMIZYNLGRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4O2/c1-31-21-4-2-3-5-22(21)32-14-15-6-7-16(25)12-19(15)20-13-23(30-24(27)29-20)28-18-10-8-17(26)9-11-18/h2-13H,14H2,1H3,(H3,27,28,29,30).
What are the key properties of 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 511.81 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-[(2-methoxyphenoxy)methyl]phenyl]-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59788238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).