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

C25H22Cl2N6O2 — CID 138531563

IUPAC6-[[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
SMILESCN1CCc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc(C#N)c2C1(C)C
InChIInChI=1S/C25H22Cl2N6O2/c1-25(2)20-14(7-8-32(25)3)9-16(10-15(20)11-28)30-24-29-12-17-22(31-24)35-13-33(23(17)34)21-18(26)5-4-6-19(21)27/h4-6,9-10,12H,7-8,13H2,1-3H3,(H,29,30,31)
InChIKeyYWHUJMILSZMGKD-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.12
Rot. Bonds3

About 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

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 (PubChem CID 138531563) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID138531563
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name6-[[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
SMILESCN1CCc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc(C#N)c2C1(C)C
InChIInChI=1S/C25H22Cl2N6O2/c1-25(2)20-14(7-8-32(25)3)9-16(10-15(20)11-28)30-24-29-12-17-22(31-24)35-13-33(23(17)34)21-18(26)5-4-6-19(21)27/h4-6,9-10,12H,7-8,13H2,1-3H3,(H,29,30,31)
InChIKeyYWHUJMILSZMGKD-UHFFFAOYSA-N
XLogP5.12
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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-[[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
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-chloro-6-isocyanophenyl)-7-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 164784601
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-[(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-[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
3-(2-chloro-6-fluorophenyl)-7-[(5-fluoro-4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531529
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc(C#N)c2C1(C)C.
What is the InChIKey of 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?
The InChIKey is YWHUJMILSZMGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-25(2)20-14(7-8-32(25)3)9-16(10-15(20)11-28)30-24-29-12-17-22(31-24)35-13-33(23(17)34)21-18(26)5-4-6-19(21)27/h4-6,9-10,12H,7-8,13H2,1-3H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 509.40 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138531563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).