4-butan-2-yl-2-chloropyrimidine

C8H11ClN2 — CID 44613886

IUPAC4-butan-2-yl-2-chloropyrimidine
SMILESCCC(C)c1ccnc(Cl)n1
InChIInChI=1S/C8H11ClN2/c1-3-6(2)7-4-5-10-8(9)11-7/h4-6H,3H2,1-2H3
InChIKeyDPLIKOGKHRLZEF-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.64
Rot. Bonds2

About 4-butan-2-yl-2-chloropyrimidine

4-butan-2-yl-2-chloropyrimidine (PubChem CID 44613886) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 4-butan-2-yl-2-chloropyrimidine.

Molecular Properties

Compound Name4-butan-2-yl-2-chloropyrimidine
PubChem CID44613886
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name4-butan-2-yl-2-chloropyrimidine
SMILESCCC(C)c1ccnc(Cl)n1
InChIInChI=1S/C8H11ClN2/c1-3-6(2)7-4-5-10-8(9)11-7/h4-6H,3H2,1-2H3
InChIKeyDPLIKOGKHRLZEF-UHFFFAOYSA-N
XLogP2.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-chloropyrimidine?
The IUPAC name of 4-butan-2-yl-2-chloropyrimidine (CID 44613886) is 4-butan-2-yl-2-chloropyrimidine.
What is the SMILES notation for 4-butan-2-yl-2-chloropyrimidine?
The canonical SMILES for 4-butan-2-yl-2-chloropyrimidine is CCC(C)c1ccnc(Cl)n1.
What is the InChIKey of 4-butan-2-yl-2-chloropyrimidine?
The InChIKey is DPLIKOGKHRLZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-3-6(2)7-4-5-10-8(9)11-7/h4-6H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-chloropyrimidine?
4-butan-2-yl-2-chloropyrimidine has a molecular weight of 170.64 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-chloropyrimidine is sourced from PubChem (CID 44613886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).