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

C24H23Cl2N5O2 — CID 155201643

IUPAC3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN1CCc2ccc(Nc3ncc4c(n3)OC(C)(C)N(c3c(Cl)cccc3Cl)C4=O)cc2C1
InChIInChI=1S/C24H23Cl2N5O2/c1-24(2)31(20-18(25)5-4-6-19(20)26)22(32)17-12-27-23(29-21(17)33-24)28-16-8-7-14-9-10-30(3)13-15(14)11-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,27,28,29)
InChIKeyCCNNDMZCZLMPBT-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.29
Rot. Bonds3

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

3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 155201643) has the molecular formula C24H23Cl2N5O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID155201643
Molecular FormulaC24H23Cl2N5O2
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN1CCc2ccc(Nc3ncc4c(n3)OC(C)(C)N(c3c(Cl)cccc3Cl)C4=O)cc2C1
InChIInChI=1S/C24H23Cl2N5O2/c1-24(2)31(20-18(25)5-4-6-19(20)26)22(32)17-12-27-23(29-21(17)33-24)28-16-8-7-14-9-10-30(3)13-15(14)11-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,27,28,29)
InChIKeyCCNNDMZCZLMPBT-UHFFFAOYSA-N
XLogP5.29
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155201665
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
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
tert-butyl 7-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155709389
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-[[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
N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 138530864
3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[5,4-e][1,3]thiazin-4-one
CID 164779212
tert-butyl 6-[[3-(2,6-dichlorophenyl)-2-methyl-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate
CID 155201601
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
7-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531386
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one (CID 155201643) is 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one is CN1CCc2ccc(Nc3ncc4c(n3)OC(C)(C)N(c3c(Cl)cccc3Cl)C4=O)cc2C1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is CCNNDMZCZLMPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2/c1-24(2)31(20-18(25)5-4-6-19(20)26)22(32)17-12-27-23(29-21(17)33-24)28-16-8-7-14-9-10-30(3)13-15(14)11-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,27,28,29).
What are the key properties of 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 484.39 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2,2-dimethyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 155201643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).