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

C25H34N6O4 — CID 71668190

IUPAC1-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
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1
InChIInChI=1S/C25H34N6O4/c1-6-26-24(33)27-18-10-8-17(9-11-18)20-19-21(35-25(4,5)15-30(7-2)22(19)32)29-23(28-20)31-12-13-34-14-16(31)3/h8-11,16H,6-7,12-15H2,1-5H3,(H2,26,27,33)/t16-/m0/s1
InChIKeyFINNGPDNYBZHBN-INIZCTEOSA-N
MW482.59 g/mol
LogP3.14
Rot. Bonds5

About 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

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 (PubChem CID 71668190) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71668190
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name1-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
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1
InChIInChI=1S/C25H34N6O4/c1-6-26-24(33)27-18-10-8-17(9-11-18)20-19-21(35-25(4,5)15-30(7-2)22(19)32)29-23(28-20)31-12-13-34-14-16(31)3/h8-11,16H,6-7,12-15H2,1-5H3,(H2,26,27,33)/t16-/m0/s1
InChIKeyFINNGPDNYBZHBN-INIZCTEOSA-N
XLogP3.14
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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
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-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea
CID 123629782
[4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
CID 123679214
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-(2-hydroxyethyl)-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559181
1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239484
1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 75306514
1-ethyl-3-[4-[(8S)-7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67478327
1-ethyl-3-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67275959
1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
CID 67095356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1.
What is the InChIKey of 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?
The InChIKey is FINNGPDNYBZHBN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-6-26-24(33)27-18-10-8-17(9-11-18)20-19-21(35-25(4,5)15-30(7-2)22(19)32)29-23(28-20)31-12-13-34-14-16(31)3/h8-11,16H,6-7,12-15H2,1-5H3,(H2,26,27,33)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71668190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).