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

C19H18BrClN4O — CID 59788223

IUPAC6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C19H18BrClN4O/c1-11(2)26-17-8-3-12(20)9-15(17)16-10-18(25-19(22)24-16)23-14-6-4-13(21)5-7-14/h3-11H,1-2H3,(H3,22,23,24,25)
InChIKeyZZVXHYAJUFKEFI-UHFFFAOYSA-N
MW433.74 g/mol
LogP5.67
Rot. Bonds5

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

6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 59788223) has the molecular formula C19H18BrClN4O and a molecular weight of 433.74 g/mol. Its IUPAC name is 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID59788223
Molecular FormulaC19H18BrClN4O
Molecular Weight433.74 g/mol
Exact Mass432.04
IUPAC Name6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C19H18BrClN4O/c1-11(2)26-17-8-3-12(20)9-15(17)16-10-18(25-19(22)24-16)23-14-6-4-13(21)5-7-14/h3-11H,1-2H3,(H3,22,23,24,25)
InChIKeyZZVXHYAJUFKEFI-UHFFFAOYSA-N
XLogP5.67
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.74
LogP ≤ 55.67
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-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 59788223) is 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is CC(C)Oc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is ZZVXHYAJUFKEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O/c1-11(2)26-17-8-3-12(20)9-15(17)16-10-18(25-19(22)24-16)23-14-6-4-13(21)5-7-14/h3-11H,1-2H3,(H3,22,23,24,25).
What are the key properties of 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine?
6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 433.74 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-propan-2-yloxyphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59788223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).