4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine

C12H18ClIN2O — CID 116706468

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine
SMILESCCC(OC)c1nc(Cl)c(I)c(C(C)(C)C)n1
InChIInChI=1S/C12H18ClIN2O/c1-6-7(17-5)11-15-9(12(2,3)4)8(14)10(13)16-11/h7H,6H2,1-5H3
InChIKeyVRXAOTBJNJOVMX-UHFFFAOYSA-N
MW368.65 g/mol
LogP4.13
Rot. Bonds3

About 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine (PubChem CID 116706468) has the molecular formula C12H18ClIN2O and a molecular weight of 368.65 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine
PubChem CID116706468
Molecular FormulaC12H18ClIN2O
Molecular Weight368.65 g/mol
Exact Mass368.02
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine
SMILESCCC(OC)c1nc(Cl)c(I)c(C(C)(C)C)n1
InChIInChI=1S/C12H18ClIN2O/c1-6-7(17-5)11-15-9(12(2,3)4)8(14)10(13)16-11/h7H,6H2,1-5H3
InChIKeyVRXAOTBJNJOVMX-UHFFFAOYSA-N
XLogP4.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine (CID 116706468) is 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine is CCC(OC)c1nc(Cl)c(I)c(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine?
The InChIKey is VRXAOTBJNJOVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClIN2O/c1-6-7(17-5)11-15-9(12(2,3)4)8(14)10(13)16-11/h7H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine has a molecular weight of 368.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-(1-methoxypropyl)pyrimidine is sourced from PubChem (CID 116706468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).