3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C24H24Cl2N6O2 — CID 138521486

IUPAC3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc(C)c1N1CCNCC1
InChIInChI=1S/C24H24Cl2N6O2/c1-14-10-16(11-15(2)20(14)31-8-6-27-7-9-31)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-5,10-12,27H,6-9,13H2,1-2H3,(H,28,29,30)
InChIKeyGSBHTLDCLDQEBD-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.55
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138521486) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138521486
Molecular FormulaC24H24Cl2N6O2
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc(C)c1N1CCNCC1
InChIInChI=1S/C24H24Cl2N6O2/c1-14-10-16(11-15(2)20(14)31-8-6-27-7-9-31)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-5,10-12,27H,6-9,13H2,1-2H3,(H,28,29,30)
InChIKeyGSBHTLDCLDQEBD-UHFFFAOYSA-N
XLogP4.55
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[[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-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442
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-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531548
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-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
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-[(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-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205474

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138521486) is 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is Cc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc(C)c1N1CCNCC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is GSBHTLDCLDQEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-14-10-16(11-15(2)20(14)31-8-6-27-7-9-31)29-24-28-12-17-22(30-24)34-13-32(23(17)33)21-18(25)4-3-5-19(21)26/h3-5,10-12,27H,6-9,13H2,1-2H3,(H,28,29,30).
What are the key properties of 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 499.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138521486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).