2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine

C14H21ClIN3O — CID 79666071

IUPAC2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine
SMILESCCN1CCOC(c2nc(Cl)c(I)c(C(C)(C)C)n2)C1
InChIInChI=1S/C14H21ClIN3O/c1-5-19-6-7-20-9(8-19)13-17-11(14(2,3)4)10(16)12(15)18-13/h9H,5-8H2,1-4H3
InChIKeyYYABIGSALNMYPW-UHFFFAOYSA-N
MW409.70 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine

2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine (PubChem CID 79666071) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine.

Molecular Properties

Compound Name2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine
PubChem CID79666071
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine
SMILESCCN1CCOC(c2nc(Cl)c(I)c(C(C)(C)C)n2)C1
InChIInChI=1S/C14H21ClIN3O/c1-5-19-6-7-20-9(8-19)13-17-11(14(2,3)4)10(16)12(15)18-13/h9H,5-8H2,1-4H3
InChIKeyYYABIGSALNMYPW-UHFFFAOYSA-N
XLogP3.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine?
The IUPAC name of 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine (CID 79666071) is 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine.
What is the SMILES notation for 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine?
The canonical SMILES for 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine is CCN1CCOC(c2nc(Cl)c(I)c(C(C)(C)C)n2)C1.
What is the InChIKey of 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine?
The InChIKey is YYABIGSALNMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClIN3O/c1-5-19-6-7-20-9(8-19)13-17-11(14(2,3)4)10(16)12(15)18-13/h9H,5-8H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine?
2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine has a molecular weight of 409.70 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-6-chloro-5-iodopyrimidin-2-yl)-4-ethylmorpholine is sourced from PubChem (CID 79666071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).