5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine

C15H18BrN3O — CID 66307405

IUPAC5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nc(N)c(Br)c(C(C)(C)C)n2)c1
InChIInChI=1S/C15H18BrN3O/c1-15(2,3)12-11(16)13(17)19-14(18-12)9-6-5-7-10(8-9)20-4/h5-8H,1-4H3,(H2,17,18,19)
InChIKeyDTUCBYOGKQNSMQ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine

5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine (PubChem CID 66307405) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine
PubChem CID66307405
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nc(N)c(Br)c(C(C)(C)C)n2)c1
InChIInChI=1S/C15H18BrN3O/c1-15(2,3)12-11(16)13(17)19-14(18-12)9-6-5-7-10(8-9)20-4/h5-8H,1-4H3,(H2,17,18,19)
InChIKeyDTUCBYOGKQNSMQ-UHFFFAOYSA-N
XLogP3.79
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine (CID 66307405) is 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine is COc1cccc(-c2nc(N)c(Br)c(C(C)(C)C)n2)c1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is DTUCBYOGKQNSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-15(2,3)12-11(16)13(17)19-14(18-12)9-6-5-7-10(8-9)20-4/h5-8H,1-4H3,(H2,17,18,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 336.23 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(3-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66307405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).