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

C21H17F3N4O2 — CID 118908030

IUPAC6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(OCc4ccccc4)n3)ccc2N1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)16-11-25-20(28-19(16)30-12-13-4-2-1-3-5-13)26-15-7-8-17-14(10-15)6-9-18(29)27-17/h1-5,7-8,10-11H,6,9,12H2,(H,27,29)(H,25,26,28)
InChIKeyULSCCJVNOMOZBK-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.70
Rot. Bonds5

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

6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118908030) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118908030
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3ncc(C(F)(F)F)c(OCc4ccccc4)n3)ccc2N1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)16-11-25-20(28-19(16)30-12-13-4-2-1-3-5-13)26-15-7-8-17-14(10-15)6-9-18(29)27-17/h1-5,7-8,10-11H,6,9,12H2,(H,27,29)(H,25,26,28)
InChIKeyULSCCJVNOMOZBK-UHFFFAOYSA-N
XLogP4.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118908030) is 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(OCc4ccccc4)n3)ccc2N1.
What is the InChIKey of 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ULSCCJVNOMOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)16-11-25-20(28-19(16)30-12-13-4-2-1-3-5-13)26-15-7-8-17-14(10-15)6-9-18(29)27-17/h1-5,7-8,10-11H,6,9,12H2,(H,27,29)(H,25,26,28).
What are the key properties of 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 414.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).