propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C22H26N6O3 — CID 25121778

IUPACpropan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(C#N)cc4)ncnc32)CC1
InChIInChI=1S/C22H26N6O3/c1-15(2)31-22(29)27-9-7-18(8-10-27)28-11-12-30-19-20(24-14-25-21(19)28)26-17-5-3-16(13-23)4-6-17/h3-6,14-15,18H,7-12H2,1-2H3,(H,24,25,26)
InChIKeySUQUZCDKDPDDLJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.30
Rot. Bonds4

About propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 25121778) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID25121778
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namepropan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(C#N)cc4)ncnc32)CC1
InChIInChI=1S/C22H26N6O3/c1-15(2)31-22(29)27-9-7-18(8-10-27)28-11-12-30-19-20(24-14-25-21(19)28)26-17-5-3-16(13-23)4-6-17/h3-6,14-15,18H,7-12H2,1-2H3,(H,24,25,26)
InChIKeySUQUZCDKDPDDLJ-UHFFFAOYSA-N
XLogP3.30
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 25119316
propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293573
cyclopentyl 4-[4-(4-cyano-2-fluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 25121072
propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
CID 58293653
propan-2-yl 4-[4-(2-methyl-4-methylsulfinylphenoxy)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 71023664
4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
CID 67038702
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
tert-butyl 4-[4-[(3,5-difluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293635
propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123836325
propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622383
N-(2-methyl-3-pyridinyl)-8-(1-pyrimidin-2-ylpiperidin-4-yl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
CID 25118600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 25121778) is propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(C#N)cc4)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is SUQUZCDKDPDDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-15(2)31-22(29)27-9-7-18(8-10-27)28-11-12-30-19-20(24-14-25-21(19)28)26-17-5-3-16(13-23)4-6-17/h3-6,14-15,18H,7-12H2,1-2H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25121778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).