4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine

C12H16ClIN2OS — CID 79965439

IUPAC4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CSCCO2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2OS/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-6-18-5-4-17-7/h7H,4-6H2,1-3H3
InChIKeyXDOLAWFLIGHXOW-UHFFFAOYSA-N
MW398.70 g/mol
LogP3.84
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine

4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine (PubChem CID 79965439) has the molecular formula C12H16ClIN2OS and a molecular weight of 398.70 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
PubChem CID79965439
Molecular FormulaC12H16ClIN2OS
Molecular Weight398.70 g/mol
Exact Mass397.97
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CSCCO2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2OS/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-6-18-5-4-17-7/h7H,4-6H2,1-3H3
InChIKeyXDOLAWFLIGHXOW-UHFFFAOYSA-N
XLogP3.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.70
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-6-chloro-5-iodo-2-(2,2,2-trifluoroethoxymethyl)pyrimidine
CID 103473574
4-Tert-butyl-6-chloro-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine
CID 103473575
4-chloro-7,8-dihydro-2-Methoxymethyl-6H-thiopyrano[3,2-d]pyrimidine
CID 15055713
4-Chloro-2-(1-ethoxyethyl)-6-ethyl-5-methylpyrimidine
CID 64539434
4-(4-Tert-butyl-6-chloro-5-iodopyrimidin-2-yl)morpholine
CID 66291960
4-Tert-butyl-6-chloro-2-(ethoxymethyl)-5-iodopyrimidine
CID 66291962
4-Tert-butyl-6-chloro-5-iodo-2-(methylsulfanylmethyl)pyrimidine
CID 66291965
4-Chloro-6-cyclopropyl-5-iodo-2-(propoxymethyl)pyrimidine
CID 66292087
4-Chloro-2-(1-ethoxyethyl)-5-iodo-6-propylpyrimidine
CID 66292140
4-Tert-butyl-6-chloro-5-iodo-2-(oxolan-2-yl)pyrimidine
CID 66292164
4-Chloro-6-cyclopropyl-2-(ethoxymethyl)-5-iodopyrimidine
CID 66292282
2-(Butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine
CID 66292367

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine (CID 79965439) is 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine is CC(C)(C)c1nc(C2CSCCO2)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The InChIKey is XDOLAWFLIGHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIN2OS/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-6-18-5-4-17-7/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine has a molecular weight of 398.70 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine is sourced from PubChem (CID 79965439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).