2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine

C14H15BrIN3S — CID 66307765

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSc2ccc(Br)cc2)nc(N)c1I
InChIInChI=1S/C14H15BrIN3S/c1-2-3-11-13(16)14(17)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyXGTFGHOZJZOWIC-UHFFFAOYSA-N
MW464.17 g/mol
LogP4.67
Rot. Bonds5

About 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine

2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine (PubChem CID 66307765) has the molecular formula C14H15BrIN3S and a molecular weight of 464.17 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
PubChem CID66307765
Molecular FormulaC14H15BrIN3S
Molecular Weight464.17 g/mol
Exact Mass462.92
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
SMILESCCCc1nc(CSc2ccc(Br)cc2)nc(N)c1I
InChIInChI=1S/C14H15BrIN3S/c1-2-3-11-13(16)14(17)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyXGTFGHOZJZOWIC-UHFFFAOYSA-N
XLogP4.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.17
LogP ≤ 54.67
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-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
CID 66300013
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305382
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-6-propylpyrimidin-4-amine
CID 66305541
4-[(4-bromophenyl)sulfanylmethyl]-6-ethyl-1,3,5-triazin-2-amine
CID 66056926
5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
CID 66293358
2-[(2-bromophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidin-4-amine
CID 66300049
2-[(dimethylamino)methyl]-5-iodo-6-propylpyrimidin-4-amine
CID 79089175
2-[(4-chlorophenyl)methyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66306766
6-ethyl-5-iodo-2-propylpyrimidin-4-amine
CID 66298675
methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
CID 116647596
2-[(3,4-dimethylphenyl)methyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66307569
2-[(2-chlorophenyl)methyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine (CID 66307765) is 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine is CCCc1nc(CSc2ccc(Br)cc2)nc(N)c1I.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
The InChIKey is XGTFGHOZJZOWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrIN3S/c1-2-3-11-13(16)14(17)19-12(18-11)8-20-10-6-4-9(15)5-7-10/h4-7H,2-3,8H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine?
2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine has a molecular weight of 464.17 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine is sourced from PubChem (CID 66307765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).