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

C26H28Cl2N6O4 — CID 138531628

IUPACtert-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
SMILESCN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H28Cl2N6O4/c1-26(2,3)38-25(36)33(4)13-12-29-16-8-10-17(11-9-16)31-24-30-14-18-22(32-24)37-15-34(23(18)35)21-19(27)6-5-7-20(21)28/h5-11,14,29H,12-13,15H2,1-4H3,(H,30,31,32)
InChIKeyMVJLZSMOIRSJGG-UHFFFAOYSA-N
MW559.45 g/mol
LogP5.80
Rot. Bonds7

About 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

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 (PubChem CID 138531628) has the molecular formula C26H28Cl2N6O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138531628
Molecular FormulaC26H28Cl2N6O4
Molecular Weight559.45 g/mol
Exact Mass558.15
IUPAC Nametert-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
SMILESCN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H28Cl2N6O4/c1-26(2,3)38-25(36)33(4)13-12-29-16-8-10-17(11-9-16)31-24-30-14-18-22(32-24)37-15-34(23(18)35)21-19(27)6-5-7-20(21)28/h5-11,14,29H,12-13,15H2,1-4H3,(H,30,31,32)
InChIKeyMVJLZSMOIRSJGG-UHFFFAOYSA-N
XLogP5.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
tert-butyl 6-amino-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(5,6,7,8-tetrahydronaphthalen-2-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 158815168
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-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-[3-(methylaminomethyl)-4-morpholin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205474
3-(2,6-dichlorophenyl)-7-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MVJLZSMOIRSJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O4/c1-26(2,3)38-25(36)33(4)13-12-29-16-8-10-17(11-9-16)31-24-30-14-18-22(32-24)37-15-34(23(18)35)21-19(27)6-5-7-20(21)28/h5-11,14,29H,12-13,15H2,1-4H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 559.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138531628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).