ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate

C24H30N4O3 — CID 20924937

IUPACethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncnc(NCC3CCN(Cc4ccccc4C)CC3)c12
InChIInChI=1S/C24H30N4O3/c1-4-30-24(29)20-17(3)31-23-21(20)22(26-15-27-23)25-13-18-9-11-28(12-10-18)14-19-8-6-5-7-16(19)2/h5-8,15,18H,4,9-14H2,1-3H3,(H,25,26,27)
InChIKeyXLIRCTRTQGRJNN-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.34
Rot. Bonds7

About ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate

ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 20924937) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID20924937
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nameethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncnc(NCC3CCN(Cc4ccccc4C)CC3)c12
InChIInChI=1S/C24H30N4O3/c1-4-30-24(29)20-17(3)31-23-21(20)22(26-15-27-23)25-13-18-9-11-28(12-10-18)14-19-8-6-5-7-16(19)2/h5-8,15,18H,4,9-14H2,1-3H3,(H,25,26,27)
InChIKeyXLIRCTRTQGRJNN-UHFFFAOYSA-N
XLogP4.34
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate (CID 20924937) is ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncnc(NCC3CCN(Cc4ccccc4C)CC3)c12.
What is the InChIKey of ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is XLIRCTRTQGRJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-30-24(29)20-17(3)31-23-21(20)22(26-15-27-23)25-13-18-9-11-28(12-10-18)14-19-8-6-5-7-16(19)2/h5-8,15,18H,4,9-14H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 20924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).