4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine

C13H15ClN2 — CID 87946124

IUPAC4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine
SMILESCC1=CCC(C)C=C1c1ncnc(Cl)c1C
InChIInChI=1S/C13H15ClN2/c1-8-4-5-9(2)11(6-8)12-10(3)13(14)16-7-15-12/h5-8H,4H2,1-3H3
InChIKeyKWSPYOURJCNXHI-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.81
Rot. Bonds1

About 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine

4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine (PubChem CID 87946124) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine
PubChem CID87946124
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine
SMILESCC1=CCC(C)C=C1c1ncnc(Cl)c1C
InChIInChI=1S/C13H15ClN2/c1-8-4-5-9(2)11(6-8)12-10(3)13(14)16-7-15-12/h5-8H,4H2,1-3H3
InChIKeyKWSPYOURJCNXHI-UHFFFAOYSA-N
XLogP3.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine?
The IUPAC name of 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine (CID 87946124) is 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine?
The canonical SMILES for 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine is CC1=CCC(C)C=C1c1ncnc(Cl)c1C.
What is the InChIKey of 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine?
The InChIKey is KWSPYOURJCNXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-8-4-5-9(2)11(6-8)12-10(3)13(14)16-7-15-12/h5-8H,4H2,1-3H3.
What are the key properties of 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine?
4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine has a molecular weight of 234.73 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine is sourced from PubChem (CID 87946124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).