5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine

C16H18IN3O — CID 66304537

IUPAC5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine
SMILESCNc1nc(C2(c3ccccc3)CCOCC2)ncc1I
InChIInChI=1S/C16H18IN3O/c1-18-14-13(17)11-19-15(20-14)16(7-9-21-10-8-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19,20)
InChIKeyAQDKUKJBLNHKRX-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.22
Rot. Bonds3

About 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine

5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine (PubChem CID 66304537) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine
PubChem CID66304537
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine
SMILESCNc1nc(C2(c3ccccc3)CCOCC2)ncc1I
InChIInChI=1S/C16H18IN3O/c1-18-14-13(17)11-19-15(20-14)16(7-9-21-10-8-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19,20)
InChIKeyAQDKUKJBLNHKRX-UHFFFAOYSA-N
XLogP3.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.22
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 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine (CID 66304537) is 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine is CNc1nc(C2(c3ccccc3)CCOCC2)ncc1I.
What is the InChIKey of 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine?
The InChIKey is AQDKUKJBLNHKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O/c1-18-14-13(17)11-19-15(20-14)16(7-9-21-10-8-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19,20).
What are the key properties of 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine?
5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine has a molecular weight of 395.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-methyl-2-(4-phenyloxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 66304537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).