ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C22H27N5O3 — CID 46349828

IUPACethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(CN3CCC(C)CC3)cc2)c2c(C)noc2n1
InChIInChI=1S/C22H27N5O3/c1-4-29-22(28)20-24-19(18-15(3)26-30-21(18)25-20)23-17-7-5-16(6-8-17)13-27-11-9-14(2)10-12-27/h5-8,14H,4,9-13H2,1-3H3,(H,23,24,25)
InChIKeyUQMQIYXAVLIOKR-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.08
Rot. Bonds6

About ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349828) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349828
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(CN3CCC(C)CC3)cc2)c2c(C)noc2n1
InChIInChI=1S/C22H27N5O3/c1-4-29-22(28)20-24-19(18-15(3)26-30-21(18)25-20)23-17-7-5-16(6-8-17)13-27-11-9-14(2)10-12-27/h5-8,14H,4,9-13H2,1-3H3,(H,23,24,25)
InChIKeyUQMQIYXAVLIOKR-UHFFFAOYSA-N
XLogP4.08
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349828) is ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(Nc2ccc(CN3CCC(C)CC3)cc2)c2c(C)noc2n1.
What is the InChIKey of ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is UQMQIYXAVLIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-29-22(28)20-24-19(18-15(3)26-30-21(18)25-20)23-17-7-5-16(6-8-17)13-27-11-9-14(2)10-12-27/h5-8,14H,4,9-13H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).