2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine

C14H13BrIN3O2 — CID 66296489

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Br)c3c(c2)OCO3)ncc1I
InChIInChI=1S/C14H13BrIN3O2/c1-2-3-17-14-10(16)6-18-13(19-14)8-4-9(15)12-11(5-8)20-7-21-12/h4-6H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyNCZWVOXJVHAEPN-UHFFFAOYSA-N
MW462.09 g/mol
LogP4.06
Rot. Bonds4

About 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine

2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine (PubChem CID 66296489) has the molecular formula C14H13BrIN3O2 and a molecular weight of 462.09 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine
PubChem CID66296489
Molecular FormulaC14H13BrIN3O2
Molecular Weight462.09 g/mol
Exact Mass460.92
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Br)c3c(c2)OCO3)ncc1I
InChIInChI=1S/C14H13BrIN3O2/c1-2-3-17-14-10(16)6-18-13(19-14)8-4-9(15)12-11(5-8)20-7-21-12/h4-6H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyNCZWVOXJVHAEPN-UHFFFAOYSA-N
XLogP4.06
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.09
LogP ≤ 54.06
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-bromophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66304355
2-(3-bromo-5-fluorophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66423303
5-iodo-2-phenyl-N-propylpyrimidin-4-amine
CID 66303336
2-(4-chlorophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66302314
2-(4-cyclopropylphenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 79980922
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
2-(2,5-dimethylphenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66297059
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66298162
2-cyclopentyl-5-iodo-N-propylpyrimidin-4-amine
CID 66303133
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 62202057

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine (CID 66296489) is 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine is CCCNc1nc(-c2cc(Br)c3c(c2)OCO3)ncc1I.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine?
The InChIKey is NCZWVOXJVHAEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrIN3O2/c1-2-3-17-14-10(16)6-18-13(19-14)8-4-9(15)12-11(5-8)20-7-21-12/h4-6H,2-3,7H2,1H3,(H,17,18,19).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine?
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine has a molecular weight of 462.09 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).