6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine

C17H13ClIN3O2 — CID 156704961

IUPAC6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(N)nc(-c2ccc(I)cc2)nc1Cl
InChIInChI=1S/C17H13ClIN3O2/c1-23-12-4-2-3-5-13(12)24-14-15(18)21-17(22-16(14)20)10-6-8-11(19)9-7-10/h2-9H,1H3,(H2,20,21,22)
InChIKeyQZORLABITIRVBT-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.78
Rot. Bonds4

About 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine

6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine (PubChem CID 156704961) has the molecular formula C17H13ClIN3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine
PubChem CID156704961
Molecular FormulaC17H13ClIN3O2
Molecular Weight453.67 g/mol
Exact Mass452.97
IUPAC Name6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(N)nc(-c2ccc(I)cc2)nc1Cl
InChIInChI=1S/C17H13ClIN3O2/c1-23-12-4-2-3-5-13(12)24-14-15(18)21-17(22-16(14)20)10-6-8-11(19)9-7-10/h2-9H,1H3,(H2,20,21,22)
InChIKeyQZORLABITIRVBT-UHFFFAOYSA-N
XLogP4.78
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine (CID 156704961) is 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine is COc1ccccc1Oc1c(N)nc(-c2ccc(I)cc2)nc1Cl.
What is the InChIKey of 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The InChIKey is QZORLABITIRVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClIN3O2/c1-23-12-4-2-3-5-13(12)24-14-15(18)21-17(22-16(14)20)10-6-8-11(19)9-7-10/h2-9H,1H3,(H2,20,21,22).
What are the key properties of 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine has a molecular weight of 453.67 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-iodophenyl)-5-(2-methoxyphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 156704961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).