methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate

C20H24N4O3 — CID 130366530

IUPACmethyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1
InChIInChI=1S/C20H24N4O3/c1-14(16-4-3-15-6-12-27-18(15)13-16)23-8-10-24(11-9-23)20-21-7-5-17(22-20)19(25)26-2/h3-5,7,13-14H,6,8-12H2,1-2H3
InChIKeyPAPDPOKMWBCUOG-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate

methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 130366530) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate
PubChem CID130366530
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1
InChIInChI=1S/C20H24N4O3/c1-14(16-4-3-15-6-12-27-18(15)13-16)23-8-10-24(11-9-23)20-21-7-5-17(22-20)19(25)26-2/h3-5,7,13-14H,6,8-12H2,1-2H3
InChIKeyPAPDPOKMWBCUOG-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate (CID 130366530) is methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1.
What is the InChIKey of methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is PAPDPOKMWBCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14(16-4-3-15-6-12-27-18(15)13-16)23-8-10-24(11-9-23)20-21-7-5-17(22-20)19(25)26-2/h3-5,7,13-14H,6,8-12H2,1-2H3.
What are the key properties of methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate?
methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 130366530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).