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

C25H25F3N6O3 — CID 118908089

IUPAC6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C25H25F3N6O3/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19/h3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyJOXXSOJPNYOSGW-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.71
Rot. Bonds6

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

6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118908089) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118908089
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C25H25F3N6O3/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19/h3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33)
InChIKeyJOXXSOJPNYOSGW-UHFFFAOYSA-N
XLogP4.71
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 118908089) is 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one is COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1.
What is the InChIKey of 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JOXXSOJPNYOSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19/h3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33).
What are the key properties of 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 514.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118908089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).