3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline

C16H12ClN3 — CID 150177823

IUPAC3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline
SMILESC=Cc1c(Cl)c(C)nc2ccc(-c3cncnc3)cc12
InChIInChI=1S/C16H12ClN3/c1-3-13-14-6-11(12-7-18-9-19-8-12)4-5-15(14)20-10(2)16(13)17/h3-9H,1H2,2H3
InChIKeyFKUBABARUBIHEL-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.30
Rot. Bonds2

About 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline

3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline (PubChem CID 150177823) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline.

Molecular Properties

Compound Name3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline
PubChem CID150177823
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline
SMILESC=Cc1c(Cl)c(C)nc2ccc(-c3cncnc3)cc12
InChIInChI=1S/C16H12ClN3/c1-3-13-14-6-11(12-7-18-9-19-8-12)4-5-15(14)20-10(2)16(13)17/h3-9H,1H2,2H3
InChIKeyFKUBABARUBIHEL-UHFFFAOYSA-N
XLogP4.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline?
The IUPAC name of 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline (CID 150177823) is 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline.
What is the SMILES notation for 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline?
The canonical SMILES for 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline is C=Cc1c(Cl)c(C)nc2ccc(-c3cncnc3)cc12.
What is the InChIKey of 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline?
The InChIKey is FKUBABARUBIHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-3-13-14-6-11(12-7-18-9-19-8-12)4-5-15(14)20-10(2)16(13)17/h3-9H,1H2,2H3.
What are the key properties of 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline?
3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline has a molecular weight of 281.75 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethenyl-2-methyl-6-pyrimidin-5-ylquinoline is sourced from PubChem (CID 150177823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).