5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine

C12H12IN3 — CID 66319064

IUPAC5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(N(C)c2ncncc2I)cc1
InChIInChI=1S/C12H12IN3/c1-9-3-5-10(6-4-9)16(2)12-11(13)7-14-8-15-12/h3-8H,1-2H3
InChIKeyXRZOQQDZFGTKGQ-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.16
Rot. Bonds2

About 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine

5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 66319064) has the molecular formula C12H12IN3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine
PubChem CID66319064
Molecular FormulaC12H12IN3
Molecular Weight325.15 g/mol
Exact Mass325.01
IUPAC Name5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(N(C)c2ncncc2I)cc1
InChIInChI=1S/C12H12IN3/c1-9-3-5-10(6-4-9)16(2)12-11(13)7-14-8-15-12/h3-8H,1-2H3
InChIKeyXRZOQQDZFGTKGQ-UHFFFAOYSA-N
XLogP3.16
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine (CID 66319064) is 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine is Cc1ccc(N(C)c2ncncc2I)cc1.
What is the InChIKey of 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is XRZOQQDZFGTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3/c1-9-3-5-10(6-4-9)16(2)12-11(13)7-14-8-15-12/h3-8H,1-2H3.
What are the key properties of 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 325.15 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-N-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66319064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).