4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine

C16H21BrN4 — CID 112909200

IUPAC4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4/c1-5-11(3)18-16-19-12(4)9-15(21-16)20-13-6-7-14(17)10(2)8-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyOAHIIYPXMDDDKX-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.81
Rot. Bonds5

About 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine

4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine (PubChem CID 112909200) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
PubChem CID112909200
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4/c1-5-11(3)18-16-19-12(4)9-15(21-16)20-13-6-7-14(17)10(2)8-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyOAHIIYPXMDDDKX-UHFFFAOYSA-N
XLogP4.81
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-butan-2-yl-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909132
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909155
2-N-(4-bromophenyl)-4-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112908969
2-N-(4-bromo-3-methylphenyl)-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927219
4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112912026
2-N-butan-2-yl-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112909147
2-N-butan-2-yl-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112909173
N-(4-bromo-3-methylphenyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-amine
CID 112914441
2-N-butan-2-yl-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112909060
4-N-(3,4-dimethylphenyl)-6-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916813
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80956183
2-N-(4-bromo-3-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929342

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine (CID 112909200) is 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine is CCC(C)Nc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine?
The InChIKey is OAHIIYPXMDDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-5-11(3)18-16-19-12(4)9-15(21-16)20-13-6-7-14(17)10(2)8-13/h6-9,11H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine?
4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112909200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).