2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine

C16H19BrIN3 — CID 66299806

IUPAC2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2ccccc2Br)nc(C(C)(C)C)c1I
InChIInChI=1S/C16H19BrIN3/c1-5-19-15-12(18)13(16(2,3)4)20-14(21-15)10-8-6-7-9-11(10)17/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyABRSVDSHHYGRLY-UHFFFAOYSA-N
MW460.16 g/mol
LogP5.24
Rot. Bonds3

About 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine

2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine (PubChem CID 66299806) has the molecular formula C16H19BrIN3 and a molecular weight of 460.16 g/mol. Its IUPAC name is 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine
PubChem CID66299806
Molecular FormulaC16H19BrIN3
Molecular Weight460.16 g/mol
Exact Mass458.98
IUPAC Name2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2ccccc2Br)nc(C(C)(C)C)c1I
InChIInChI=1S/C16H19BrIN3/c1-5-19-15-12(18)13(16(2,3)4)20-14(21-15)10-8-6-7-9-11(10)17/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyABRSVDSHHYGRLY-UHFFFAOYSA-N
XLogP5.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.16
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine (CID 66299806) is 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine is CCNc1nc(-c2ccccc2Br)nc(C(C)(C)C)c1I.
What is the InChIKey of 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is ABRSVDSHHYGRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrIN3/c1-5-19-15-12(18)13(16(2,3)4)20-14(21-15)10-8-6-7-9-11(10)17/h6-9H,5H2,1-4H3,(H,19,20,21).
What are the key properties of 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine?
2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 460.16 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-6-tert-butyl-N-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66299806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).