2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine

C15H17BrIN3 — CID 66306626

IUPAC2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cc2ccccc2Br)nc(N)c1I
InChIInChI=1S/C15H17BrIN3/c1-15(2,3)13-12(17)14(18)20-11(19-13)8-9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H2,18,19,20)
InChIKeyXPPCRRDTKJTKQN-UHFFFAOYSA-N
MW446.13 g/mol
LogP4.31
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine

2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine (PubChem CID 66306626) has the molecular formula C15H17BrIN3 and a molecular weight of 446.13 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine
PubChem CID66306626
Molecular FormulaC15H17BrIN3
Molecular Weight446.13 g/mol
Exact Mass444.97
IUPAC Name2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cc2ccccc2Br)nc(N)c1I
InChIInChI=1S/C15H17BrIN3/c1-15(2,3)13-12(17)14(18)20-11(19-13)8-9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H2,18,19,20)
InChIKeyXPPCRRDTKJTKQN-UHFFFAOYSA-N
XLogP4.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-bromophenyl)methyl]-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 66298903
6-tert-butyl-5-iodo-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 66305036
2-[(2-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293290
2-[(2-chlorophenyl)methyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305972
1-bromo-2-[(4-tert-butylphenyl)methyl]benzene
CID 171716628
3-[(2-bromophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 62829306
2-[(2-bromophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidin-4-amine
CID 66300049
2-[(2-bromophenyl)methyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 62830547
6-tert-butyl-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidin-4-amine
CID 66305037
2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 55123446
[2-[(2-bromophenyl)methyl]pyrimidin-4-yl]methanamine
CID 62830563
2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine
CID 66295776

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine (CID 66306626) is 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine is CC(C)(C)c1nc(Cc2ccccc2Br)nc(N)c1I.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine?
The InChIKey is XPPCRRDTKJTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrIN3/c1-15(2,3)13-12(17)14(18)20-11(19-13)8-9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine?
2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine has a molecular weight of 446.13 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6-tert-butyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66306626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).