butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate

C27H30N6O4 — CID 86658767

IUPACbutyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cnc(-c3cccc(Cn4c(=O)oc5ccc(C)nc54)c3)nc2)CC1
InChIInChI=1S/C27H30N6O4/c1-3-4-14-36-26(34)32-12-10-31(11-13-32)22-16-28-24(29-17-22)21-7-5-6-20(15-21)18-33-25-23(37-27(33)35)9-8-19(2)30-25/h5-9,15-17H,3-4,10-14,18H2,1-2H3
InChIKeyYNGLJAPKJZGXJF-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.86
Rot. Bonds7

About butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate

butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 86658767) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID86658767
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Namebutyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cnc(-c3cccc(Cn4c(=O)oc5ccc(C)nc54)c3)nc2)CC1
InChIInChI=1S/C27H30N6O4/c1-3-4-14-36-26(34)32-12-10-31(11-13-32)22-16-28-24(29-17-22)21-7-5-6-20(15-21)18-33-25-23(37-27(33)35)9-8-19(2)30-25/h5-9,15-17H,3-4,10-14,18H2,1-2H3
InChIKeyYNGLJAPKJZGXJF-UHFFFAOYSA-N
XLogP3.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 86658767) is butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cnc(-c3cccc(Cn4c(=O)oc5ccc(C)nc54)c3)nc2)CC1.
What is the InChIKey of butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is YNGLJAPKJZGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-4-14-36-26(34)32-12-10-31(11-13-32)22-16-28-24(29-17-22)21-7-5-6-20(15-21)18-33-25-23(37-27(33)35)9-8-19(2)30-25/h5-9,15-17H,3-4,10-14,18H2,1-2H3.
What are the key properties of butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86658767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).