6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine

C18H15BrClN3O — CID 42606877

IUPAC6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H15BrClN3O/c1-2-24-17-8-3-12(19)9-15(17)16-10-18(22-11-21-16)23-14-6-4-13(20)5-7-14/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyYMFKHUHQMZLTCX-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.70
Rot. Bonds5

About 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine

6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine (PubChem CID 42606877) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine
PubChem CID42606877
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC Name6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine
SMILESCCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H15BrClN3O/c1-2-24-17-8-3-12(19)9-15(17)16-10-18(22-11-21-16)23-14-6-4-13(20)5-7-14/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyYMFKHUHQMZLTCX-UHFFFAOYSA-N
XLogP5.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine (CID 42606877) is 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine is CCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine?
The InChIKey is YMFKHUHQMZLTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O/c1-2-24-17-8-3-12(19)9-15(17)16-10-18(22-11-21-16)23-14-6-4-13(20)5-7-14/h3-11H,2H2,1H3,(H,21,22,23).
What are the key properties of 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine?
6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine has a molecular weight of 404.70 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-ethoxyphenyl)-N-(4-chlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 42606877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).