2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide

C20H25N5O2 — CID 130366437

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-10-25(11-9-24)20-22-7-5-17(23-20)19(26)21-2/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,21,26)
InChIKeyCZMOCMLXQMGARE-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.65
Rot. Bonds4

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 130366437) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide
PubChem CID130366437
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1
InChIInChI=1S/C20H25N5O2/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-10-25(11-9-24)20-22-7-5-17(23-20)19(26)21-2/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,21,26)
InChIKeyCZMOCMLXQMGARE-UHFFFAOYSA-N
XLogP1.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide (CID 130366437) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1ccnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)n1.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is CZMOCMLXQMGARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-10-25(11-9-24)20-22-7-5-17(23-20)19(26)21-2/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,21,26).
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 130366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).