6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C22H19F3N4O2 — CID 118908033

IUPAC6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1C
InChIInChI=1S/C22H19F3N4O2/c1-12-4-3-5-18(13(12)2)31-20-16(22(23,24)25)11-26-21(29-20)27-15-7-8-17-14(10-15)6-9-19(30)28-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyVMPIXFZVHOOBBY-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.53
Rot. Bonds4

About 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118908033) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118908033
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1C
InChIInChI=1S/C22H19F3N4O2/c1-12-4-3-5-18(13(12)2)31-20-16(22(23,24)25)11-26-21(29-20)27-15-7-8-17-14(10-15)6-9-19(30)28-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyVMPIXFZVHOOBBY-UHFFFAOYSA-N
XLogP5.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118908033) is 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is Cc1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1C.
What is the InChIKey of 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VMPIXFZVHOOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-12-4-3-5-18(13(12)2)31-20-16(22(23,24)25)11-26-21(29-20)27-15-7-8-17-14(10-15)6-9-19(30)28-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 428.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,3-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118908033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).