1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea

C27H38N6O4 — CID 123812399

IUPAC1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC(C)OC(C)C3)nc3c2C(=O)N(CC)CC(C)(C)CO3)cc1
InChIInChI=1S/C27H38N6O4/c1-7-28-26(35)29-20-11-9-19(10-12-20)22-21-23(36-16-27(5,6)15-32(8-2)24(21)34)31-25(30-22)33-13-17(3)37-18(4)14-33/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,28,29,35)
InChIKeyFXJHDHAIGGUXEB-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea

1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea (PubChem CID 123812399) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea
PubChem CID123812399
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC(C)OC(C)C3)nc3c2C(=O)N(CC)CC(C)(C)CO3)cc1
InChIInChI=1S/C27H38N6O4/c1-7-28-26(35)29-20-11-9-19(10-12-20)22-21-23(36-16-27(5,6)15-32(8-2)24(21)34)31-25(30-22)33-13-17(3)37-18(4)14-33/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,28,29,35)
InChIKeyFXJHDHAIGGUXEB-UHFFFAOYSA-N
XLogP3.78
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea with MolForge

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Related Compounds

1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea
CID 123907790
1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]urea
CID 71668190
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 71666733
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 71666441
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(1,2-oxazol-3-yl)urea
CID 71665982
1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-ethylurea
CID 151272271
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea
CID 71668036
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 71666280
1-ethyl-3-[4-[7-methyl-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propyl-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 68784764
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea
CID 123653674
ethane;1-ethyl-3-[4-(7-ethyl-4-morpholin-4-yl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143935928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea (CID 123812399) is 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CC(C)OC(C)C3)nc3c2C(=O)N(CC)CC(C)(C)CO3)cc1.
What is the InChIKey of 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea?
The InChIKey is FXJHDHAIGGUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-7-28-26(35)29-20-11-9-19(10-12-20)22-21-23(36-16-27(5,6)15-32(8-2)24(21)34)31-25(30-22)33-13-17(3)37-18(4)14-33/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,28,29,35).
What are the key properties of 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea?
1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea has a molecular weight of 510.64 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,6-dimethylmorpholin-4-yl)-6-ethyl-8,8-dimethyl-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 123812399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).