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

C24H34N6O3 — CID 25118963

IUPACtert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C24H34N6O3/c1-16-7-8-19(17(2)27-16)28-21-20-22(26-15-25-21)30(11-6-14-32-20)18-9-12-29(13-10-18)23(31)33-24(3,4)5/h7-8,15,18H,6,9-14H2,1-5H3,(H,25,26,28)
InChIKeyQQAFYUFQCUNVEY-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.22
Rot. Bonds3

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

tert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 25118963) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID25118963
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nametert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C24H34N6O3/c1-16-7-8-19(17(2)27-16)28-21-20-22(26-15-25-21)30(11-6-14-32-20)18-9-12-29(13-10-18)23(31)33-24(3,4)5/h7-8,15,18H,6,9-14H2,1-5H3,(H,25,26,28)
InChIKeyQQAFYUFQCUNVEY-UHFFFAOYSA-N
XLogP4.22
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.22
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-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 25118963) is tert-butyl 4-[4-[(2,6-dimethyl-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-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1.
What is the InChIKey of tert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is QQAFYUFQCUNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-16-7-8-19(17(2)27-16)28-21-20-22(26-15-25-21)30(11-6-14-32-20)18-9-12-29(13-10-18)23(31)33-24(3,4)5/h7-8,15,18H,6,9-14H2,1-5H3,(H,25,26,28).
What are the key properties of tert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 4.22, 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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).