5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine

C12H11BrClN3O2 — CID 79075751

IUPAC5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2nc(Cl)ncc2Br)cc(OC)c1
InChIInChI=1S/C12H11BrClN3O2/c1-18-8-3-7(4-9(5-8)19-2)16-11-10(13)6-15-12(14)17-11/h3-6H,1-2H3,(H,15,16,17)
InChIKeyVDALDAFMPMFRLO-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.65
Rot. Bonds4

About 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine

5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine (PubChem CID 79075751) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine
PubChem CID79075751
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2nc(Cl)ncc2Br)cc(OC)c1
InChIInChI=1S/C12H11BrClN3O2/c1-18-8-3-7(4-9(5-8)19-2)16-11-10(13)6-15-12(14)17-11/h3-6H,1-2H3,(H,15,16,17)
InChIKeyVDALDAFMPMFRLO-UHFFFAOYSA-N
XLogP3.65
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine (CID 79075751) is 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine is COc1cc(Nc2nc(Cl)ncc2Br)cc(OC)c1.
What is the InChIKey of 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine?
The InChIKey is VDALDAFMPMFRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-18-8-3-7(4-9(5-8)19-2)16-11-10(13)6-15-12(14)17-11/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine?
5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine has a molecular weight of 344.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(3,5-dimethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 79075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).