3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C26H28ClN3O2 — CID 134285308

IUPAC3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5c(c4)CCO5)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C26H28ClN3O2/c1-17-13-26(31)30(18(2)28-17)22-4-5-24(23(27)16-22)29-10-7-19(8-11-29)14-20-3-6-25-21(15-20)9-12-32-25/h3-6,13,15-16,19H,7-12,14H2,1-2H3
InChIKeyOBTVTCGKKNEGDR-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.90
Rot. Bonds4

About 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 134285308) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID134285308
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5c(c4)CCO5)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C26H28ClN3O2/c1-17-13-26(31)30(18(2)28-17)22-4-5-24(23(27)16-22)29-10-7-19(8-11-29)14-20-3-6-25-21(15-20)9-12-32-25/h3-6,13,15-16,19H,7-12,14H2,1-2H3
InChIKeyOBTVTCGKKNEGDR-UHFFFAOYSA-N
XLogP4.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpyrimidin-4-one
CID 114581740
5-(oxiran-2-ylmethyl)-2,3-dihydro-1-benzofuran
CID 104545326
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
CID 81151438
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
CID 137402511
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940891
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943655

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 134285308) is 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5c(c4)CCO5)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is OBTVTCGKKNEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-17-13-26(31)30(18(2)28-17)22-4-5-24(23(27)16-22)29-10-7-19(8-11-29)14-20-3-6-25-21(15-20)9-12-32-25/h3-6,13,15-16,19H,7-12,14H2,1-2H3.
What are the key properties of 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 449.98 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 134285308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).