2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine

C22H33BrN4 — CID 10526779

IUPAC2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine
SMILESCCC(CC)CNc1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C22H33BrN4/c1-7-17(8-2)14-24-21-12-16(6)25-22(26-21)27(9-3)20-11-10-18(15(4)5)13-19(20)23/h10-13,15,17H,7-9,14H2,1-6H3,(H,24,25,26)
InChIKeyQXDTXIVLCGPCNN-UHFFFAOYSA-N
MW433.44 g/mol
LogP6.68
Rot. Bonds9

About 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine

2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 10526779) has the molecular formula C22H33BrN4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine
PubChem CID10526779
Molecular FormulaC22H33BrN4
Molecular Weight433.44 g/mol
Exact Mass432.19
IUPAC Name2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine
SMILESCCC(CC)CNc1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C22H33BrN4/c1-7-17(8-2)14-24-21-12-16(6)25-22(26-21)27(9-3)20-11-10-18(15(4)5)13-19(20)23/h10-13,15,17H,7-9,14H2,1-6H3,(H,24,25,26)
InChIKeyQXDTXIVLCGPCNN-UHFFFAOYSA-N
XLogP6.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine (CID 10526779) is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine is CCC(CC)CNc1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is QXDTXIVLCGPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN4/c1-7-17(8-2)14-24-21-12-16(6)25-22(26-21)27(9-3)20-11-10-18(15(4)5)13-19(20)23/h10-13,15,17H,7-9,14H2,1-6H3,(H,24,25,26).
What are the key properties of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine?
2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 433.44 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-4-N-(2-ethylbutyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10526779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).