5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine

C16H21BrN4 — CID 80822328

IUPAC5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C16H21BrN4/c1-5-18-15-19-10-12(17)14(21-15)20-13-9-7-6-8-11(13)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyZJZVTLNIAJAUNV-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.71
Rot. Bonds4

About 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine

5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80822328) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80822328
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(Nc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C16H21BrN4/c1-5-18-15-19-10-12(17)14(21-15)20-13-9-7-6-8-11(13)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyZJZVTLNIAJAUNV-UHFFFAOYSA-N
XLogP4.71
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2-tert-butylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80822747
5-bromo-2-N-ethyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 80754775
5-bromo-4-N-(2-chlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760864
5-bromo-4-N-(5-bromo-2-methylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80788736
5-bromo-2-N-ethyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759727
5-bromo-4-N-(5-bromo-2,4-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 102855605
5-bromo-2-N-ethyl-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762209
5-bromo-2-N-ethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80776985
5-bromo-2-N-ethyl-4-N-(1-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 80781022
5-bromo-2-N-ethyl-4-N-(3-ethyl-1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 107465162
5-bromo-2-N-ethyl-4-N-(2,4,4-trimethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80811705
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009560

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine (CID 80822328) is 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Br)c(Nc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is ZJZVTLNIAJAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-5-18-15-19-10-12(17)14(21-15)20-13-9-7-6-8-11(13)16(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine?
5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-tert-butylphenyl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80822328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).