2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C13H13BrIN3O — CID 105410474

IUPAC2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2ccc(C)c(Br)c2)nc(N)c1I
InChIInChI=1S/C13H13BrIN3O/c1-7-3-4-8(5-9(7)14)13-17-10(6-19-2)11(15)12(16)18-13/h3-5H,6H2,1-2H3,(H2,16,17,18)
InChIKeySNUGNVGLIPRNFQ-UHFFFAOYSA-N
MW434.08 g/mol
LogP3.55
Rot. Bonds3

About 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 105410474) has the molecular formula C13H13BrIN3O and a molecular weight of 434.08 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID105410474
Molecular FormulaC13H13BrIN3O
Molecular Weight434.08 g/mol
Exact Mass432.93
IUPAC Name2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2ccc(C)c(Br)c2)nc(N)c1I
InChIInChI=1S/C13H13BrIN3O/c1-7-3-4-8(5-9(7)14)13-17-10(6-19-2)11(15)12(16)18-13/h3-5H,6H2,1-2H3,(H2,16,17,18)
InChIKeySNUGNVGLIPRNFQ-UHFFFAOYSA-N
XLogP3.55
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 105410474) is 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(-c2ccc(C)c(Br)c2)nc(N)c1I.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is SNUGNVGLIPRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrIN3O/c1-7-3-4-8(5-9(7)14)13-17-10(6-19-2)11(15)12(16)18-13/h3-5H,6H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 434.08 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 105410474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).