4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine

C16H21BrN4 — CID 80976178

IUPAC4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1cc(Br)ccc1Nc1nc(C(C)(C)C)nc(N)c1C
InChIInChI=1S/C16H21BrN4/c1-9-8-11(17)6-7-12(9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21)
InChIKeyVUVYBOVQPYRFSA-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.48
Rot. Bonds2

About 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine

4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine (PubChem CID 80976178) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
PubChem CID80976178
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
SMILESCc1cc(Br)ccc1Nc1nc(C(C)(C)C)nc(N)c1C
InChIInChI=1S/C16H21BrN4/c1-9-8-11(17)6-7-12(9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21)
InChIKeyVUVYBOVQPYRFSA-UHFFFAOYSA-N
XLogP4.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(5-bromo-2-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80984109
4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80986442
4-N-(2-bromo-4-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 81256059
2-tert-butyl-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80980689
2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80976688
2-tert-butyl-4-N-(3,4-difluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 80976920
6-(5-bromo-2-methylphenoxy)-2-tert-butyl-5-methylpyrimidin-4-amine
CID 107287649
4-N-(5-bromo-2-methylphenyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80994250
2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80976694
4-N-(4-bromo-2-chlorophenyl)-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80994019
4-N-(4-methoxy-2-methylphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80825346
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80992322

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine (CID 80976178) is 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine is Cc1cc(Br)ccc1Nc1nc(C(C)(C)C)nc(N)c1C.
What is the InChIKey of 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
The InChIKey is VUVYBOVQPYRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-9-8-11(17)6-7-12(9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21).
What are the key properties of 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine?
4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80976178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).