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

C22H18Cl2N6O2 — CID 138530618

IUPAC3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN(C)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2cc[nH]c12
InChIInChI=1S/C22H18Cl2N6O2/c1-29(2)17-9-13(8-12-6-7-25-18(12)17)27-22-26-10-14-20(28-22)32-11-30(21(14)31)19-15(23)4-3-5-16(19)24/h3-10,25H,11H2,1-2H3,(H,26,27,28)
InChIKeyKPYQTIGESDJFQF-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.07
Rot. Bonds4

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

3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530618) has the molecular formula C22H18Cl2N6O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530618
Molecular FormulaC22H18Cl2N6O2
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Name3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN(C)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2cc[nH]c12
InChIInChI=1S/C22H18Cl2N6O2/c1-29(2)17-9-13(8-12-6-7-25-18(12)17)27-22-26-10-14-20(28-22)32-11-30(21(14)31)19-15(23)4-3-5-16(19)24/h3-10,25H,11H2,1-2H3,(H,26,27,28)
InChIKeyKPYQTIGESDJFQF-UHFFFAOYSA-N
XLogP5.07
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-dichlorophenyl)-7-[[4-(dimethylamino)-1H-indol-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530909
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-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530886
3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442
2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid
CID 138521480
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-[(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-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521592
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
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-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531221

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530618) is 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CN(C)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2cc[nH]c12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is KPYQTIGESDJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O2/c1-29(2)17-9-13(8-12-6-7-25-18(12)17)27-22-26-10-14-20(28-22)32-11-30(21(14)31)19-15(23)4-3-5-16(19)24/h3-10,25H,11H2,1-2H3,(H,26,27,28).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 469.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).