2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C18H21N3O — CID 6546581

IUPAC2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(N2CCC[C@@H](C)C2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H21N3O/c1-3-15-19-16-13-8-4-5-9-14(13)22-17(16)18(20-15)21-10-6-7-12(2)11-21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyKKDYLHGEMMJKFV-GFCCVEGCSA-N
MW295.39 g/mol
LogP4.17
Rot. Bonds2

About 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 6546581) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID6546581
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCCc1nc(N2CCC[C@@H](C)C2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H21N3O/c1-3-15-19-16-13-8-4-5-9-14(13)22-17(16)18(20-15)21-10-6-7-12(2)11-21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyKKDYLHGEMMJKFV-GFCCVEGCSA-N
XLogP4.17
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 6546581) is 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is CCc1nc(N2CCC[C@@H](C)C2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KKDYLHGEMMJKFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-15-19-16-13-8-4-5-9-14(13)22-17(16)18(20-15)21-10-6-7-12(2)11-21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 295.39 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 6546581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).