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

C20H17F3N6O — CID 11596788

IUPAC6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)15-11-26-19(29-18(15)25-10-14-3-1-2-8-24-14)27-13-5-6-16-12(9-13)4-7-17(30)28-16/h1-3,5-6,8-9,11H,4,7,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyHJHMZOIXHWLHQD-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.13
Rot. Bonds5

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

6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 11596788) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID11596788
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)15-11-26-19(29-18(15)25-10-14-3-1-2-8-24-14)27-13-5-6-16-12(9-13)4-7-17(30)28-16/h1-3,5-6,8-9,11H,4,7,10H2,(H,28,30)(H2,25,26,27,29)
InChIKeyHJHMZOIXHWLHQD-UHFFFAOYSA-N
XLogP4.13
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 11596788) is 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1.
What is the InChIKey of 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HJHMZOIXHWLHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c21-20(22,23)15-11-26-19(29-18(15)25-10-14-3-1-2-8-24-14)27-13-5-6-16-12(9-13)4-7-17(30)28-16/h1-3,5-6,8-9,11H,4,7,10H2,(H,28,30)(H2,25,26,27,29).
What are the key properties of 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 414.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(pyridin-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 11596788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).