2-benzyl-5-iodo-N-methylpyrimidin-4-amine

C12H12IN3 — CID 66304334

IUPAC2-benzyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(Cc2ccccc2)ncc1I
InChIInChI=1S/C12H12IN3/c1-14-12-10(13)8-15-11(16-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyHFFZKANPMKQPRL-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.71
Rot. Bonds3

About 2-benzyl-5-iodo-N-methylpyrimidin-4-amine

2-benzyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66304334) has the molecular formula C12H12IN3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 2-benzyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66304334
Molecular FormulaC12H12IN3
Molecular Weight325.15 g/mol
Exact Mass325.01
IUPAC Name2-benzyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(Cc2ccccc2)ncc1I
InChIInChI=1S/C12H12IN3/c1-14-12-10(13)8-15-11(16-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyHFFZKANPMKQPRL-UHFFFAOYSA-N
XLogP2.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 2-benzyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-benzyl-5-iodo-N-methylpyrimidin-4-amine (CID 66304334) is 2-benzyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-benzyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(Cc2ccccc2)ncc1I.
What is the InChIKey of 2-benzyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is HFFZKANPMKQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3/c1-14-12-10(13)8-15-11(16-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-benzyl-5-iodo-N-methylpyrimidin-4-amine?
2-benzyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 325.15 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66304334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).