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

C25H34N6O4 — CID 146234136

IUPACtert-butyl 4-[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCCN1C(=O)OCc2cnc(NC(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H34N6O4/c1-6-31-21-19(16-34-24(31)33)15-26-22(28-21)27-17(2)18-7-9-20(10-8-18)29-11-13-30(14-12-29)23(32)35-25(3,4)5/h7-10,15,17H,6,11-14,16H2,1-5H3,(H,26,27,28)
InChIKeyAISQYYXGXLCVCW-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.18
Rot. Bonds5

About 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

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 (PubChem CID 146234136) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate
PubChem CID146234136
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nametert-butyl 4-[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCCN1C(=O)OCc2cnc(NC(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
InChIInChI=1S/C25H34N6O4/c1-6-31-21-19(16-34-24(31)33)15-26-22(28-21)27-17(2)18-7-9-20(10-8-18)29-11-13-30(14-12-29)23(32)35-25(3,4)5/h7-10,15,17H,6,11-14,16H2,1-5H3,(H,26,27,28)
InChIKeyAISQYYXGXLCVCW-UHFFFAOYSA-N
XLogP4.18
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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 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-[(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 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 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
7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 135125143
7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442614
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate
CID 175874050
N-[1-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]propyl]piperidin-4-yl]prop-2-enamide
CID 166926011
2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal
CID 166926238
7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 168786838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)OCc2cnc(NC(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is AISQYYXGXLCVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-6-31-21-19(16-34-24(31)33)15-26-22(28-21)27-17(2)18-7-9-20(10-8-18)29-11-13-30(14-12-29)23(32)35-25(3,4)5/h7-10,15,17H,6,11-14,16H2,1-5H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 482.59 g/mol, XLogP of 4.18, 5 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-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146234136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).