5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine

C13H11IN6 — CID 66297847

IUPAC5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine
SMILESCc1nc(-c2cnn(-c3ccccc3)n2)nc(N)c1I
InChIInChI=1S/C13H11IN6/c1-8-11(14)12(15)18-13(17-8)10-7-16-20(19-10)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,17,18)
InChIKeyRXPNALGTDOBZDR-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.22
Rot. Bonds2

About 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine

5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine (PubChem CID 66297847) has the molecular formula C13H11IN6 and a molecular weight of 378.18 g/mol. Its IUPAC name is 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine
PubChem CID66297847
Molecular FormulaC13H11IN6
Molecular Weight378.18 g/mol
Exact Mass378.01
IUPAC Name5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine
SMILESCc1nc(-c2cnn(-c3ccccc3)n2)nc(N)c1I
InChIInChI=1S/C13H11IN6/c1-8-11(14)12(15)18-13(17-8)10-7-16-20(19-10)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,17,18)
InChIKeyRXPNALGTDOBZDR-UHFFFAOYSA-N
XLogP2.22
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine (CID 66297847) is 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine is Cc1nc(-c2cnn(-c3ccccc3)n2)nc(N)c1I.
What is the InChIKey of 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine?
The InChIKey is RXPNALGTDOBZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN6/c1-8-11(14)12(15)18-13(17-8)10-7-16-20(19-10)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,17,18).
What are the key properties of 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine?
5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine has a molecular weight of 378.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 66297847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).