tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate

C25H34N6O4 — CID 155472964

IUPACtert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCN1C(=O)OCc2cnc(NCc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H34N6O4/c1-5-31-21-20(17-34-24(31)33)15-27-22(28-21)26-14-18-6-8-19(9-7-18)16-29-10-12-30(13-11-29)23(32)35-25(2,3)4/h6-9,15H,5,10-14,16-17H2,1-4H3,(H,26,27,28)
InChIKeyAQFDSJMPTRZUFL-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 155472964) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID155472964
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nametert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCN1C(=O)OCc2cnc(NCc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H34N6O4/c1-5-31-21-20(17-34-24(31)33)15-27-22(28-21)26-14-18-6-8-19(9-7-18)16-29-10-12-30(13-11-29)23(32)35-25(2,3)4/h6-9,15H,5,10-14,16-17H2,1-4H3,(H,26,27,28)
InChIKeyAQFDSJMPTRZUFL-UHFFFAOYSA-N
XLogP3.62
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328
tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540302
tert-butyl 4-[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate
CID 146234136
tert-butyl 3-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]azetidine-1-carboxylate
CID 126540019
tert-butyl 3-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenoxy]methyl]azetidine-1-carboxylate
CID 146234259
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 155472964) is tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate is CCN1C(=O)OCc2cnc(NCc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.
What is the InChIKey of tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AQFDSJMPTRZUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-5-31-21-20(17-34-24(31)33)15-27-22(28-21)26-14-18-6-8-19(9-7-18)16-29-10-12-30(13-11-29)23(32)35-25(2,3)4/h6-9,15H,5,10-14,16-17H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155472964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).