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

C23H21Cl2N5O3 — CID 138521527

IUPAC3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N5O3/c24-18-2-1-3-19(25)20(18)30-13-33-21-17(22(30)32)12-26-23(28-21)27-14-4-6-15(7-5-14)29-10-8-16(31)9-11-29/h1-7,12,16,31H,8-11,13H2,(H,26,27,28)
InChIKeyZXEQUVGLYITQDK-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.48
Rot. Bonds4

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

3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138521527) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138521527
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Name3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N5O3/c24-18-2-1-3-19(25)20(18)30-13-33-21-17(22(30)32)12-26-23(28-21)27-14-4-6-15(7-5-14)29-10-8-16(31)9-11-29/h1-7,12,16,31H,8-11,13H2,(H,26,27,28)
InChIKeyZXEQUVGLYITQDK-UHFFFAOYSA-N
XLogP4.48
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.48
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

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-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-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531048
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
tert-butyl N-[2-[4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 138531653
3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205474
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-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530501
N-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]acetamide
CID 138531180
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
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 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138521527) is 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2OCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is ZXEQUVGLYITQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c24-18-2-1-3-19(25)20(18)30-13-33-21-17(22(30)32)12-26-23(28-21)27-14-4-6-15(7-5-14)29-10-8-16(31)9-11-29/h1-7,12,16,31H,8-11,13H2,(H,26,27,28).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 486.36 g/mol, XLogP of 4.48, 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-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138521527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).