2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde

C21H27N5O2 — CID 166989736

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
SMILESCNCc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)ncc1C=O
InChIInChI=1S/C21H27N5O2/c1-15(17-4-3-16-5-10-28-20(16)11-17)25-6-8-26(9-7-25)21-23-12-18(14-27)19(24-21)13-22-2/h3-4,11-12,14-15,22H,5-10,13H2,1-2H3
InChIKeyUNZSUAREQRNSAL-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde (PubChem CID 166989736) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
PubChem CID166989736
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
SMILESCNCc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)ncc1C=O
InChIInChI=1S/C21H27N5O2/c1-15(17-4-3-16-5-10-28-20(16)11-17)25-6-8-26(9-7-25)21-23-12-18(14-27)19(24-21)13-22-2/h3-4,11-12,14-15,22H,5-10,13H2,1-2H3
InChIKeyUNZSUAREQRNSAL-UHFFFAOYSA-N
XLogP1.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde (CID 166989736) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde is CNCc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)ncc1C=O.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde?
The InChIKey is UNZSUAREQRNSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(17-4-3-16-5-10-28-20(16)11-17)25-6-8-26(9-7-25)21-23-12-18(14-27)19(24-21)13-22-2/h3-4,11-12,14-15,22H,5-10,13H2,1-2H3.
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde has a molecular weight of 381.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 166989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).