tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C22H30N6O3 — CID 25117531

IUPACtert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCc1ccncc1Nc1ncnc2c1OCCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N6O3/c1-15-5-8-23-13-17(15)26-19-18-20(25-14-24-19)28(11-12-30-18)16-6-9-27(10-7-16)21(29)31-22(2,3)4/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H,24,25,26)
InChIKeyVOEVLTYJFNTIPV-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 25117531) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID25117531
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Nametert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCc1ccncc1Nc1ncnc2c1OCCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N6O3/c1-15-5-8-23-13-17(15)26-19-18-20(25-14-24-19)28(11-12-30-18)16-6-9-27(10-7-16)21(29)31-22(2,3)4/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H,24,25,26)
InChIKeyVOEVLTYJFNTIPV-UHFFFAOYSA-N
XLogP3.52
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.52
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-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 25117531) is tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is Cc1ccncc1Nc1ncnc2c1OCCN2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is VOEVLTYJFNTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15-5-8-23-13-17(15)26-19-18-20(25-14-24-19)28(11-12-30-18)16-6-9-27(10-7-16)21(29)31-22(2,3)4/h5,8,13-14,16H,6-7,9-12H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.52, 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-[(4-methyl-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).