2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine

C13H13BrIN3S — CID 66304350

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(Br)c2)ncc1I
InChIInChI=1S/C13H13BrIN3S/c1-2-16-13-11(15)7-17-12(18-13)8-19-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyDUSXUOBOHQDGQX-UHFFFAOYSA-N
MW450.14 g/mol
LogP4.57
Rot. Bonds5

About 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine

2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine (PubChem CID 66304350) has the molecular formula C13H13BrIN3S and a molecular weight of 450.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
PubChem CID66304350
Molecular FormulaC13H13BrIN3S
Molecular Weight450.14 g/mol
Exact Mass448.91
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(Br)c2)ncc1I
InChIInChI=1S/C13H13BrIN3S/c1-2-16-13-11(15)7-17-12(18-13)8-19-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyDUSXUOBOHQDGQX-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.14
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine
CID 66302915
N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305523
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431448
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66304146
5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66302652
N-ethyl-2-[(3-fluorophenyl)methyl]-5-iodopyrimidin-4-amine
CID 66302302
N-ethyl-5-iodo-2-(2-phenylethyl)pyrimidin-4-amine
CID 66304134
2-(2,2-dimethylpropyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66303735
2-[(3-bromophenyl)sulfanylmethyl]-N,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 66159639
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine (CID 66304350) is 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine is CCNc1nc(CSc2cccc(Br)c2)ncc1I.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is DUSXUOBOHQDGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrIN3S/c1-2-16-13-11(15)7-17-12(18-13)8-19-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine?
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 450.14 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66304350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).