N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine

C13H14IN3O — CID 66302094

IUPACN-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(OC)cc2)ncc1I
InChIInChI=1S/C13H14IN3O/c1-3-15-13-11(14)8-16-12(17-13)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyZATHDRQJLBGZRD-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.19
Rot. Bonds4

About N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine

N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 66302094) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID66302094
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC NameN-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(OC)cc2)ncc1I
InChIInChI=1S/C13H14IN3O/c1-3-15-13-11(14)8-16-12(17-13)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyZATHDRQJLBGZRD-UHFFFAOYSA-N
XLogP3.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.19
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 N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine (CID 66302094) is N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine is CCNc1nc(-c2ccc(OC)cc2)ncc1I.
What is the InChIKey of N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is ZATHDRQJLBGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-3-15-13-11(14)8-16-12(17-13)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine?
N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 355.18 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).