tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

C23H32N6O3 — CID 25118961

IUPACtert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N6O3/c1-16-18(7-5-10-24-16)27-20-19-21(26-15-25-20)29(11-6-14-31-19)17-8-12-28(13-9-17)22(30)32-23(2,3)4/h5,7,10,15,17H,6,8-9,11-14H2,1-4H3,(H,25,26,27)
InChIKeyHXCNTGRDRZOWBT-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 25118961) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID25118961
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Nametert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N6O3/c1-16-18(7-5-10-24-16)27-20-19-21(26-15-25-20)29(11-6-14-31-19)17-8-12-28(13-9-17)22(30)32-23(2,3)4/h5,7,10,15,17H,6,8-9,11-14H2,1-4H3,(H,25,26,27)
InChIKeyHXCNTGRDRZOWBT-UHFFFAOYSA-N
XLogP3.91
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 25118961) is tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is HXCNTGRDRZOWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-16-18(7-5-10-24-16)27-20-19-21(26-15-25-20)29(11-6-14-31-19)17-8-12-28(13-9-17)22(30)32-23(2,3)4/h5,7,10,15,17H,6,8-9,11-14H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25118961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).