ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate

C19H29N5O3 — CID 20925012

IUPACethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(C)CC3)c12
InChIInChI=1S/C19H29N5O3/c1-5-26-19(25)15-13(2)27-18-16(15)17(21-14(3)22-18)20-7-6-8-24-11-9-23(4)10-12-24/h5-12H2,1-4H3,(H,20,21,22)
InChIKeyOFRFQCOIUDSHDF-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.07
Rot. Bonds7

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

ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 20925012) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID20925012
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Nameethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(C)CC3)c12
InChIInChI=1S/C19H29N5O3/c1-5-26-19(25)15-13(2)27-18-16(15)17(21-14(3)22-18)20-7-6-8-24-11-9-23(4)10-12-24/h5-12H2,1-4H3,(H,20,21,22)
InChIKeyOFRFQCOIUDSHDF-UHFFFAOYSA-N
XLogP2.07
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.07
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 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate (CID 20925012) is ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(C)CC3)c12.
What is the InChIKey of ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OFRFQCOIUDSHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-5-26-19(25)15-13(2)27-18-16(15)17(21-14(3)22-18)20-7-6-8-24-11-9-23(4)10-12-24/h5-12H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-[3-(4-methylpiperazin-1-yl)propylamino]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 20925012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).