2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid

C22H20Cl2N6O4 — CID 138521480

IUPAC2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid
SMILESCN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)O
InChIInChI=1S/C22H20Cl2N6O4/c1-29(22(32)33)10-9-25-13-5-7-14(8-6-13)27-21-26-11-15-19(28-21)34-12-30(20(15)31)18-16(23)3-2-4-17(18)24/h2-8,11,25H,9-10,12H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyNOBVYBNCEJCEHQ-UHFFFAOYSA-N
MW503.35 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid

2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid (PubChem CID 138521480) has the molecular formula C22H20Cl2N6O4 and a molecular weight of 503.35 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid
PubChem CID138521480
Molecular FormulaC22H20Cl2N6O4
Molecular Weight503.35 g/mol
Exact Mass502.09
IUPAC Name2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid
SMILESCN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)O
InChIInChI=1S/C22H20Cl2N6O4/c1-29(22(32)33)10-9-25-13-5-7-14(8-6-13)27-21-26-11-15-19(28-21)34-12-30(20(15)31)18-16(23)3-2-4-17(18)24/h2-8,11,25H,9-10,12H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyNOBVYBNCEJCEHQ-UHFFFAOYSA-N
XLogP4.55
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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-[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-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442
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-[[7-(dimethylamino)-1H-indol-5-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530618
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-[[4-(dimethylamino)-1H-indol-6-yl]amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530909
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid?
The IUPAC name of 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) is 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid is CN(CCNc1ccc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid?
The InChIKey is NOBVYBNCEJCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4/c1-29(22(32)33)10-9-25-13-5-7-14(8-6-13)27-21-26-11-15-19(28-21)34-12-30(20(15)31)18-16(23)3-2-4-17(18)24/h2-8,11,25H,9-10,12H2,1H3,(H,32,33)(H,26,27,28).
What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid?
2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid has a molecular weight of 503.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]anilino]ethyl-methylcarbamic acid is sourced from PubChem (CID 138521480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).