6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine

C16H18IN3O — CID 66312982

IUPAC6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine
SMILESCCCOc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1
InChIInChI=1S/C16H18IN3O/c1-2-9-21-12-7-5-11(6-8-12)16-19-14(10-3-4-10)13(17)15(18)20-16/h5-8,10H,2-4,9H2,1H3,(H2,18,19,20)
InChIKeyOBOCUFQGXDBZLO-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.00
Rot. Bonds5

About 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine

6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine (PubChem CID 66312982) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine
PubChem CID66312982
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine
SMILESCCCOc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1
InChIInChI=1S/C16H18IN3O/c1-2-9-21-12-7-5-11(6-8-12)16-19-14(10-3-4-10)13(17)15(18)20-16/h5-8,10H,2-4,9H2,1H3,(H2,18,19,20)
InChIKeyOBOCUFQGXDBZLO-UHFFFAOYSA-N
XLogP4.00
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.00
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 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine (CID 66312982) is 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine is CCCOc1ccc(-c2nc(N)c(I)c(C3CC3)n2)cc1.
What is the InChIKey of 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine?
The InChIKey is OBOCUFQGXDBZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O/c1-2-9-21-12-7-5-11(6-8-12)16-19-14(10-3-4-10)13(17)15(18)20-16/h5-8,10H,2-4,9H2,1H3,(H2,18,19,20).
What are the key properties of 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine?
6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine has a molecular weight of 395.24 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-iodo-2-(4-propoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66312982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).