4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

C22H22ClN3O — CID 52994852

IUPAC4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C22H21N3O.ClH/c1-15-11-13-25(14-12-15)22-20-19(17-9-5-6-10-18(17)26-20)23-21(24-22)16-7-3-2-4-8-16;/h2-10,15H,11-14H2,1H3;1H
InChIKeyCEMWSSDCZPWXQC-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.70
Rot. Bonds2

About 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (PubChem CID 52994852) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
PubChem CID52994852
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C22H21N3O.ClH/c1-15-11-13-25(14-12-15)22-20-19(17-9-5-6-10-18(17)26-20)23-21(24-22)16-7-3-2-4-8-16;/h2-10,15H,11-14H2,1H3;1H
InChIKeyCEMWSSDCZPWXQC-UHFFFAOYSA-N
XLogP5.70
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 2005114
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994815
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 3317067
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994809
4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
CID 44662543
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6238087
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602
2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6546581

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (CID 52994852) is 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is CC1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The InChIKey is CEMWSSDCZPWXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O.ClH/c1-15-11-13-25(14-12-15)22-20-19(17-9-5-6-10-18(17)26-20)23-21(24-22)16-7-3-2-4-8-16;/h2-10,15H,11-14H2,1H3;1H.
What are the key properties of 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 52994852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).