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

C11H10BrClN4O — CID 114072136

IUPAC5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)c(Nc2ncnc(N)c2Br)c1
InChIInChI=1S/C11H10BrClN4O/c1-18-6-2-3-7(13)8(4-6)17-11-9(12)10(14)15-5-16-11/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyNLENQTSJBDSWGL-UHFFFAOYSA-N
MW329.59 g/mol
LogP3.23
Rot. Bonds3

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

5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 114072136) has the molecular formula C11H10BrClN4O and a molecular weight of 329.59 g/mol. Its IUPAC name is 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID114072136
Molecular FormulaC11H10BrClN4O
Molecular Weight329.59 g/mol
Exact Mass327.97
IUPAC Name5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)c(Nc2ncnc(N)c2Br)c1
InChIInChI=1S/C11H10BrClN4O/c1-18-6-2-3-7(13)8(4-6)17-11-9(12)10(14)15-5-16-11/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyNLENQTSJBDSWGL-UHFFFAOYSA-N
XLogP3.23
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine (CID 114072136) is 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Cl)c(Nc2ncnc(N)c2Br)c1.
What is the InChIKey of 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is NLENQTSJBDSWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O/c1-18-6-2-3-7(13)8(4-6)17-11-9(12)10(14)15-5-16-11/h2-5H,1H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine?
5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 329.59 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114072136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).