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

C23H19Cl2N5O3 — CID 138530951

IUPAC7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCC(=O)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2c1CCNC2
InChIInChI=1S/C23H19Cl2N5O3/c1-12(31)16-8-14(7-13-9-26-6-5-15(13)16)28-23-27-10-17-21(29-23)33-11-30(22(17)32)20-18(24)3-2-4-19(20)25/h2-4,7-8,10,26H,5-6,9,11H2,1H3,(H,27,28,29)
InChIKeySQHSYKRUTFHKCH-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 138530951) has the molecular formula C23H19Cl2N5O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530951
Molecular FormulaC23H19Cl2N5O3
Molecular Weight484.34 g/mol
Exact Mass483.09
IUPAC Name7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCC(=O)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2c1CCNC2
InChIInChI=1S/C23H19Cl2N5O3/c1-12(31)16-8-14(7-13-9-26-6-5-15(13)16)28-23-27-10-17-21(29-23)33-11-30(22(17)32)20-18(24)3-2-4-19(20)25/h2-4,7-8,10,26H,5-6,9,11H2,1H3,(H,27,28,29)
InChIKeySQHSYKRUTFHKCH-UHFFFAOYSA-N
XLogP4.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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
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-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205488
3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530618
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-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521592
3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531112
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc2c1CCNC2.
What is the InChIKey of 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?
The InChIKey is SQHSYKRUTFHKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3/c1-12(31)16-8-14(7-13-9-26-6-5-15(13)16)28-23-27-10-17-21(29-23)33-11-30(22(17)32)20-18(24)3-2-4-19(20)25/h2-4,7-8,10,26H,5-6,9,11H2,1H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 484.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138530951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).