N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine

C17H22BrN3 — CID 10831554

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3/c1-6-21(17-19-12(4)9-13(5)20-17)16-8-7-14(11(2)3)10-15(16)18/h7-11H,6H2,1-5H3
InChIKeyYUEVFPATPSQDPG-UHFFFAOYSA-N
MW348.29 g/mol
LogP5.14
Rot. Bonds4

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine (PubChem CID 10831554) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
PubChem CID10831554
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3/c1-6-21(17-19-12(4)9-13(5)20-17)16-8-7-14(11(2)3)10-15(16)18/h7-11H,6H2,1-5H3
InChIKeyYUEVFPATPSQDPG-UHFFFAOYSA-N
XLogP5.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine (CID 10831554) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine is CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
The InChIKey is YUEVFPATPSQDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-6-21(17-19-12(4)9-13(5)20-17)16-8-7-14(11(2)3)10-15(16)18/h7-11H,6H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine has a molecular weight of 348.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 10831554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).