4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine

C16H17ClN2O2 — CID 65350622

IUPAC4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(C2COc3ccccc3O2)n1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,3)13-8-14(17)19-15(18-13)12-9-20-10-6-4-5-7-11(10)21-12/h4-8,12H,9H2,1-3H3
InChIKeyWWYTYMRPNDFOTQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.94
Rot. Bonds1

About 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine

4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine (PubChem CID 65350622) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine
PubChem CID65350622
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine
SMILESCC(C)(C)c1cc(Cl)nc(C2COc3ccccc3O2)n1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,3)13-8-14(17)19-15(18-13)12-9-20-10-6-4-5-7-11(10)21-12/h4-8,12H,9H2,1-3H3
InChIKeyWWYTYMRPNDFOTQ-UHFFFAOYSA-N
XLogP3.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine (CID 65350622) is 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine is CC(C)(C)c1cc(Cl)nc(C2COc3ccccc3O2)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine?
The InChIKey is WWYTYMRPNDFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(2,3)13-8-14(17)19-15(18-13)12-9-20-10-6-4-5-7-11(10)21-12/h4-8,12H,9H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine?
4-tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine has a molecular weight of 304.78 g/mol, XLogP of 3.94, 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-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine is sourced from PubChem (CID 65350622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).