4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline

C14H16IN3O — CID 66339755

IUPAC4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(Oc2ncncc2I)c(C(C)C)cc1N
InChIInChI=1S/C14H16IN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3
InChIKeyYPXMAZWEDYDTTM-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.89
Rot. Bonds3

About 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline

4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline (PubChem CID 66339755) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
PubChem CID66339755
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC Name4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(Oc2ncncc2I)c(C(C)C)cc1N
InChIInChI=1S/C14H16IN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3
InChIKeyYPXMAZWEDYDTTM-UHFFFAOYSA-N
XLogP3.89
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline (CID 66339755) is 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline is Cc1cc(Oc2ncncc2I)c(C(C)C)cc1N.
What is the InChIKey of 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The InChIKey is YPXMAZWEDYDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3.
What are the key properties of 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline has a molecular weight of 369.21 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 66339755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).