2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline

C15H12F3N3 — CID 101182440

IUPAC2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline
SMILESCC(C)c1nc(C(F)(F)F)c2cnc3ccccc3c2n1
InChIInChI=1S/C15H12F3N3/c1-8(2)14-20-12-9-5-3-4-6-11(9)19-7-10(12)13(21-14)15(16,17)18/h3-8H,1-2H3
InChIKeyPIBVGAFPGQONTR-UHFFFAOYSA-N
MW291.28 g/mol
LogP4.32
Rot. Bonds1

About 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline

2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline (PubChem CID 101182440) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline.

Molecular Properties

Compound Name2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline
PubChem CID101182440
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline
SMILESCC(C)c1nc(C(F)(F)F)c2cnc3ccccc3c2n1
InChIInChI=1S/C15H12F3N3/c1-8(2)14-20-12-9-5-3-4-6-11(9)19-7-10(12)13(21-14)15(16,17)18/h3-8H,1-2H3
InChIKeyPIBVGAFPGQONTR-UHFFFAOYSA-N
XLogP4.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline?
The IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline (CID 101182440) is 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline.
What is the SMILES notation for 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline?
The canonical SMILES for 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline is CC(C)c1nc(C(F)(F)F)c2cnc3ccccc3c2n1.
What is the InChIKey of 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline?
The InChIKey is PIBVGAFPGQONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-8(2)14-20-12-9-5-3-4-6-11(9)19-7-10(12)13(21-14)15(16,17)18/h3-8H,1-2H3.
What are the key properties of 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline?
2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline has a molecular weight of 291.28 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline is sourced from PubChem (CID 101182440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).