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

C25H33N5O3 — CID 20924926

IUPACethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cccc(C)c4)C(C)C3)c12
InChIInChI=1S/C25H33N5O3/c1-5-32-25(31)21-19(4)33-24-22(21)23(27-16-28-24)26-10-7-11-29-12-13-30(18(3)15-29)20-9-6-8-17(2)14-20/h6,8-9,14,16,18H,5,7,10-13,15H2,1-4H3,(H,26,27,28)
InChIKeyNSXFHWTXBOKGER-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.03
Rot. Bonds8

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

ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 20924926) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID20924926
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nameethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cccc(C)c4)C(C)C3)c12
InChIInChI=1S/C25H33N5O3/c1-5-32-25(31)21-19(4)33-24-22(21)23(27-16-28-24)26-10-7-11-29-12-13-30(18(3)15-29)20-9-6-8-17(2)14-20/h6,8-9,14,16,18H,5,7,10-13,15H2,1-4H3,(H,26,27,28)
InChIKeyNSXFHWTXBOKGER-UHFFFAOYSA-N
XLogP4.03
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate (CID 20924926) is ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cccc(C)c4)C(C)C3)c12.
What is the InChIKey of ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is NSXFHWTXBOKGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-5-32-25(31)21-19(4)33-24-22(21)23(27-16-28-24)26-10-7-11-29-12-13-30(18(3)15-29)20-9-6-8-17(2)14-20/h6,8-9,14,16,18H,5,7,10-13,15H2,1-4H3,(H,26,27,28).
What are the key properties of ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 20924926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).