2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine

C21H21N3O — CID 147893106

IUPAC2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC(C)c1nc(C(C)C)c2c(n1)oc1c(-c3ccccn3)cccc12
InChIInChI=1S/C21H21N3O/c1-12(2)18-17-15-9-7-8-14(16-10-5-6-11-22-16)19(15)25-21(17)24-20(23-18)13(3)4/h5-13H,1-4H3
InChIKeyICTUAONFZUMDFL-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.68
Rot. Bonds3

About 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine

2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 147893106) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID147893106
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC(C)c1nc(C(C)C)c2c(n1)oc1c(-c3ccccn3)cccc12
InChIInChI=1S/C21H21N3O/c1-12(2)18-17-15-9-7-8-14(16-10-5-6-11-22-16)19(15)25-21(17)24-20(23-18)13(3)4/h5-13H,1-4H3
InChIKeyICTUAONFZUMDFL-UHFFFAOYSA-N
XLogP5.68
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-4-ylpyridine
CID 59500175
8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine-4-carbonitrile
CID 154615719
8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-c]pyridine
CID 171721165
19-pyridin-2-yl-8,21-dioxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176749054
2-(7-isocyano-8-methyl-6-propan-2-yldibenzofuran-4-yl)pyridine
CID 154615180
4-pyridin-2-ylxanthen-9-one
CID 167260109
3-methyl-10-pyridin-2-yl-[1]benzofuro[3,2-h]isoquinoline
CID 172522612
1-(6-dibenzofuran-4-yl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902322
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331
2-(2-propan-2-yldibenzofuran-4-yl)pyridine
CID 156686806
2-[6-(2-phenylpropan-2-yl)dibenzofuran-4-yl]pyridine
CID 162707082
10-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-f]isoquinoline
CID 172522593

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine (CID 147893106) is 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine is CC(C)c1nc(C(C)C)c2c(n1)oc1c(-c3ccccn3)cccc12.
What is the InChIKey of 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is ICTUAONFZUMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-12(2)18-17-15-9-7-8-14(16-10-5-6-11-22-16)19(15)25-21(17)24-20(23-18)13(3)4/h5-13H,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine?
2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 331.42 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 147893106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).