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

C30H33Cl2N7O5 — CID 138531653

IUPACtert-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
SMILESCN(CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33Cl2N7O5/c1-30(2,3)44-29(42)36(4)17-24(40)38-14-12-37(13-15-38)20-10-8-19(9-11-20)34-28-33-16-21-26(35-28)43-18-39(27(21)41)25-22(31)6-5-7-23(25)32/h5-11,16H,12-15,17-18H2,1-4H3,(H,33,34,35)
InChIKeyUTILLGLRXMHPFJ-UHFFFAOYSA-N
MW642.54 g/mol
LogP5.04
Rot. Bonds6

About 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

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 (PubChem CID 138531653) has the molecular formula C30H33Cl2N7O5 and a molecular weight of 642.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138531653
Molecular FormulaC30H33Cl2N7O5
Molecular Weight642.54 g/mol
Exact Mass641.19
IUPAC Nametert-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
SMILESCN(CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33Cl2N7O5/c1-30(2,3)44-29(42)36(4)17-24(40)38-14-12-37(13-15-38)20-10-8-19(9-11-20)34-28-33-16-21-26(35-28)43-18-39(27(21)41)25-22(31)6-5-7-23(25)32/h5-11,16H,12-15,17-18H2,1-4H3,(H,33,34,35)
InChIKeyUTILLGLRXMHPFJ-UHFFFAOYSA-N
XLogP5.04
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl]-N-methylcarbamate
CID 138531628
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-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
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
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-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155709818
tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate
CID 138531657
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
3-(2,6-dichlorophenyl)-7-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205474
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
3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UTILLGLRXMHPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O5/c1-30(2,3)44-29(42)36(4)17-24(40)38-14-12-37(13-15-38)20-10-8-19(9-11-20)34-28-33-16-21-26(35-28)43-18-39(27(21)41)25-22(31)6-5-7-23(25)32/h5-11,16H,12-15,17-18H2,1-4H3,(H,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 642.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138531653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).