3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C24H20Cl2F3N5O2 — CID 138531236

IUPAC3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CCN(CCC(F)(F)F)C4)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H20Cl2F3N5O2/c25-18-2-1-3-19(26)20(18)34-13-36-21-17(22(34)35)11-30-23(32-21)31-16-5-4-15-12-33(8-6-14(15)10-16)9-7-24(27,28)29/h1-5,10-11H,6-9,12-13H2,(H,30,31,32)
InChIKeyPLIXHBSVXWZOKP-UHFFFAOYSA-N
MW538.36 g/mol
LogP5.83
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531236) has the molecular formula C24H20Cl2F3N5O2 and a molecular weight of 538.36 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138531236
Molecular FormulaC24H20Cl2F3N5O2
Molecular Weight538.36 g/mol
Exact Mass537.09
IUPAC Name3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc4c(c3)CCN(CCC(F)(F)F)C4)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C24H20Cl2F3N5O2/c25-18-2-1-3-19(26)20(18)34-13-36-21-17(22(34)35)11-30-23(32-21)31-16-5-4-15-12-33(8-6-14(15)10-16)9-7-24(27,28)29/h1-5,10-11H,6-9,12-13H2,(H,30,31,32)
InChIKeyPLIXHBSVXWZOKP-UHFFFAOYSA-N
XLogP5.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one with MolForge

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Related Compounds

3-(2,6-dichlorophenyl)-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205488
7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531036
6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1,2-trimethyl-3,4-dihydroisoquinoline-8-carbonitrile
CID 138531563
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205481
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531221
3-(2,6-dichlorophenyl)-7-[(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531057
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205474
3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 159665497
7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530951
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205471

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531236) is 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ccc4c(c3)CCN(CCC(F)(F)F)C4)nc2OCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is PLIXHBSVXWZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N5O2/c25-18-2-1-3-19(26)20(18)34-13-36-21-17(22(34)35)11-30-23(32-21)31-16-5-4-15-12-33(8-6-14(15)10-16)9-7-24(27,28)29/h1-5,10-11H,6-9,12-13H2,(H,30,31,32).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 538.36 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).