2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine

C13H15BrIN3OS — CID 115381221

IUPAC2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2sccc2Br)nc(COC)c1I
InChIInChI=1S/C13H15BrIN3OS/c1-3-5-16-12-10(15)9(7-19-2)17-13(18-12)11-8(14)4-6-20-11/h4,6H,3,5,7H2,1-2H3,(H,16,17,18)
InChIKeyPGXGTQPDZJWINY-UHFFFAOYSA-N
MW468.16 g/mol
LogP4.54
Rot. Bonds6

About 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine

2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine (PubChem CID 115381221) has the molecular formula C13H15BrIN3OS and a molecular weight of 468.16 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
PubChem CID115381221
Molecular FormulaC13H15BrIN3OS
Molecular Weight468.16 g/mol
Exact Mass466.92
IUPAC Name2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2sccc2Br)nc(COC)c1I
InChIInChI=1S/C13H15BrIN3OS/c1-3-5-16-12-10(15)9(7-19-2)17-13(18-12)11-8(14)4-6-20-11/h4,6H,3,5,7H2,1-2H3,(H,16,17,18)
InChIKeyPGXGTQPDZJWINY-UHFFFAOYSA-N
XLogP4.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.16
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 66301815
5-bromo-2-(3-bromothiophen-2-yl)-N,6-dipropylpyrimidin-4-amine
CID 115381195
5-bromo-2-(3-bromothiophen-2-yl)-6-(2-methylpropyl)-N-propylpyrimidin-4-amine
CID 115381241
3-[5-iodo-4-(methoxymethyl)-6-(propylamino)pyrimidin-2-yl]phenol
CID 66297783
5-iodo-6-(methoxymethyl)-2-(2-methylphenyl)-N-propylpyrimidin-4-amine
CID 66301614
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 102844049
5-bromo-2-(2-bromophenyl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 66300779
2-(2-bromophenyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 66301068
2-(3-bromothiophen-2-yl)-6-tert-butyl-N-propylpyrimidin-4-amine
CID 115381139
5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 102844042
2-(3-bromo-4-methylphenyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 105410452
5-bromo-6-(methoxymethyl)-2-(2-methylphenyl)-N-propylpyrimidin-4-amine
CID 66298614

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine (CID 115381221) is 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine is CCCNc1nc(-c2sccc2Br)nc(COC)c1I.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The InChIKey is PGXGTQPDZJWINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3OS/c1-3-5-16-12-10(15)9(7-19-2)17-13(18-12)11-8(14)4-6-20-11/h4,6H,3,5,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine has a molecular weight of 468.16 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 115381221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).