4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine

C12H13BrN4O — CID 80846996

IUPAC4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(N)nc(C)n2)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-7-15-11(14)6-12(16-7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyKDPQEIYTKREHJZ-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.88
Rot. Bonds3

About 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine

4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 80846996) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID80846996
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(N)nc(C)n2)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-7-15-11(14)6-12(16-7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17)
InChIKeyKDPQEIYTKREHJZ-UHFFFAOYSA-N
XLogP2.88
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,4-dibromo-5-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 103417170
4-N-(3-bromo-4-methoxyphenyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80924462
4-N-(3-bromo-4-methoxyphenyl)-6-chloropyrimidine-2,4-diamine
CID 78955869
4-N-(4-methoxy-3-methylphenyl)pyrimidine-2,4,6-triamine
CID 80802485
2-ethyl-4-N-(4-methoxy-3-methylphenyl)pyrimidine-4,6-diamine
CID 80935459
4-N-(4-bromo-3-methoxyphenyl)-2-propylpyrimidine-4,6-diamine
CID 82861835
6-chloro-N-(3-chloro-4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 62480912
N-(3-fluoro-4-methoxyphenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80894943
2-(3,4-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 53214669
4-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 80788888
4-N-(2-bromo-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 82759241
4-N-(3,4-dimethoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80748315

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine (CID 80846996) is 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Nc2cc(N)nc(C)n2)cc1Br.
What is the InChIKey of 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is KDPQEIYTKREHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-7-15-11(14)6-12(16-7)17-8-3-4-10(18-2)9(13)5-8/h3-6H,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 309.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80846996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).