2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline

C16H13ClFN3 — CID 170319291

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2nc(Cl)ncc2F)nc2ccccc12
InChIInChI=1S/C16H13ClFN3/c1-9(2)11-7-14(15-12(18)8-19-16(17)21-15)20-13-6-4-3-5-10(11)13/h3-9H,1-2H3
InChIKeyCTIKXZBVQYMYMU-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.61
Rot. Bonds2

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline

2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline (PubChem CID 170319291) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline
PubChem CID170319291
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2nc(Cl)ncc2F)nc2ccccc12
InChIInChI=1S/C16H13ClFN3/c1-9(2)11-7-14(15-12(18)8-19-16(17)21-15)20-13-6-4-3-5-10(11)13/h3-9H,1-2H3
InChIKeyCTIKXZBVQYMYMU-UHFFFAOYSA-N
XLogP4.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline (CID 170319291) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline is CC(C)c1cc(-c2nc(Cl)ncc2F)nc2ccccc12.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline?
The InChIKey is CTIKXZBVQYMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-9(2)11-7-14(15-12(18)8-19-16(17)21-15)20-13-6-4-3-5-10(11)13/h3-9H,1-2H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline?
2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline has a molecular weight of 301.75 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-4-propan-2-ylquinoline is sourced from PubChem (CID 170319291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).