5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine

C16H11BrCl2N4 — CID 59757904

IUPAC5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nc(Nc3ccccc3Cl)ncc2Br)c1
InChIInChI=1S/C16H11BrCl2N4/c17-12-9-20-16(22-14-7-2-1-6-13(14)19)23-15(12)21-11-5-3-4-10(18)8-11/h1-9H,(H2,20,21,22,23)
InChIKeyIBRIXFHOUMRVGJ-UHFFFAOYSA-N
MW410.10 g/mol
LogP6.03
Rot. Bonds4

About 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine

5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 59757904) has the molecular formula C16H11BrCl2N4 and a molecular weight of 410.10 g/mol. Its IUPAC name is 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID59757904
Molecular FormulaC16H11BrCl2N4
Molecular Weight410.10 g/mol
Exact Mass407.95
IUPAC Name5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cccc(Nc2nc(Nc3ccccc3Cl)ncc2Br)c1
InChIInChI=1S/C16H11BrCl2N4/c17-12-9-20-16(22-14-7-2-1-6-13(14)19)23-15(12)21-11-5-3-4-10(18)8-11/h1-9H,(H2,20,21,22,23)
InChIKeyIBRIXFHOUMRVGJ-UHFFFAOYSA-N
XLogP6.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.10
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine (CID 59757904) is 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine is Clc1cccc(Nc2nc(Nc3ccccc3Cl)ncc2Br)c1.
What is the InChIKey of 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is IBRIXFHOUMRVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N4/c17-12-9-20-16(22-14-7-2-1-6-13(14)19)23-15(12)21-11-5-3-4-10(18)8-11/h1-9H,(H2,20,21,22,23).
What are the key properties of 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 410.10 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(2-chlorophenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).