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

C26H36N6O4 — CID 126540019

IUPACtert-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
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CN(C(=O)OC(C)(C)C)C4)cc3)nc21
InChIInChI=1S/C26H36N6O4/c1-7-32-22-20(16-35-25(32)34)12-27-23(29-22)28-17(2)19-10-8-18(9-11-19)13-30(6)21-14-31(15-21)24(33)36-26(3,4)5/h8-12,17,21H,7,13-16H2,1-6H3,(H,27,28,29)/t17-/m0/s1
InChIKeyPYBNTFKZWVOYBM-KRWDZBQOSA-N
MW496.61 g/mol
LogP4.18
Rot. Bonds7

About 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

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 (PubChem CID 126540019) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126540019
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-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
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CN(C(=O)OC(C)(C)C)C4)cc3)nc21
InChIInChI=1S/C26H36N6O4/c1-7-32-22-20(16-35-25(32)34)12-27-23(29-22)28-17(2)19-10-8-18(9-11-19)13-30(6)21-14-31(15-21)24(33)36-26(3,4)5/h8-12,17,21H,7,13-16H2,1-6H3,(H,27,28,29)/t17-/m0/s1
InChIKeyPYBNTFKZWVOYBM-KRWDZBQOSA-N
XLogP4.18
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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-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-(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-[4-[3-methoxy-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 135126455
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
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
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
N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 168786776
7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146216143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CN(C(=O)OC(C)(C)C)C4)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is PYBNTFKZWVOYBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-7-32-22-20(16-35-25(32)34)12-27-23(29-22)28-17(2)19-10-8-18(9-11-19)13-30(6)21-14-31(15-21)24(33)36-26(3,4)5/h8-12,17,21H,7,13-16H2,1-6H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).