4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine

C12H16ClIN2O — CID 66295031

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CCOC2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2O/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h7H,4-6H2,1-3H3
InChIKeyYVVYWGMGEVMLMI-UHFFFAOYSA-N
MW366.63 g/mol
LogP3.54
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine (PubChem CID 66295031) has the molecular formula C12H16ClIN2O and a molecular weight of 366.63 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine
PubChem CID66295031
Molecular FormulaC12H16ClIN2O
Molecular Weight366.63 g/mol
Exact Mass366.00
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CCOC2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2O/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h7H,4-6H2,1-3H3
InChIKeyYVVYWGMGEVMLMI-UHFFFAOYSA-N
XLogP3.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 53.54
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-(oxolan-3-yl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine (CID 66295031) is 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine is CC(C)(C)c1nc(C2CCOC2)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine?
The InChIKey is YVVYWGMGEVMLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIN2O/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(oxolan-3-yl)pyrimidine has a molecular weight of 366.63 g/mol, XLogP of 3.54, 1 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-(oxolan-3-yl)pyrimidine is sourced from PubChem (CID 66295031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).