4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine

C17H14BrClN4O — CID 11395628

IUPAC4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H14BrClN4O/c1-24-14-7-4-11(19)8-13(14)17-22-15(20)9-16(23-17)21-12-5-2-10(18)3-6-12/h2-9H,1H3,(H3,20,21,22,23)
InChIKeyPUSBQVLXBYVHHQ-UHFFFAOYSA-N
MW405.68 g/mol
LogP4.89
Rot. Bonds4

About 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine

4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 11395628) has the molecular formula C17H14BrClN4O and a molecular weight of 405.68 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID11395628
Molecular FormulaC17H14BrClN4O
Molecular Weight405.68 g/mol
Exact Mass404.00
IUPAC Name4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H14BrClN4O/c1-24-14-7-4-11(19)8-13(14)17-22-15(20)9-16(23-17)21-12-5-2-10(18)3-6-12/h2-9H,1H3,(H3,20,21,22,23)
InChIKeyPUSBQVLXBYVHHQ-UHFFFAOYSA-N
XLogP4.89
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine (CID 11395628) is 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is PUSBQVLXBYVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O/c1-24-14-7-4-11(19)8-13(14)17-22-15(20)9-16(23-17)21-12-5-2-10(18)3-6-12/h2-9H,1H3,(H3,20,21,22,23).
What are the key properties of 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine?
4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 405.68 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-2-(5-chloro-2-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 11395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).