ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C21H25N5O3 — CID 20947892

IUPACethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(CN4CCC(C)CC4)cc3)c12
InChIInChI=1S/C21H25N5O3/c1-3-28-21(27)18-17-19(22-13-23-20(17)29-25-18)24-16-6-4-15(5-7-16)12-26-10-8-14(2)9-11-26/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,23,24)
InChIKeyFNGSBPDYARGPHR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.77
Rot. Bonds6

About ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 20947892) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID20947892
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(Nc3ccc(CN4CCC(C)CC4)cc3)c12
InChIInChI=1S/C21H25N5O3/c1-3-28-21(27)18-17-19(22-13-23-20(17)29-25-18)24-16-6-4-15(5-7-16)12-26-10-8-14(2)9-11-26/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,23,24)
InChIKeyFNGSBPDYARGPHR-UHFFFAOYSA-N
XLogP3.77
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 20947892) is ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(Nc3ccc(CN4CCC(C)CC4)cc3)c12.
What is the InChIKey of ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is FNGSBPDYARGPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-28-21(27)18-17-19(22-13-23-20(17)29-25-18)24-16-6-4-15(5-7-16)12-26-10-8-14(2)9-11-26/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20947892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).