(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H19ClN4O2 — CID 56537516

IUPAC(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H19ClN4O2/c24-18-6-7-19-17(14-18)15-20(30-19)23(29)28-12-10-27(11-13-28)21-8-9-25-22(26-21)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2
InChIKeyBTIHHXFQGRNGQE-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.51
Rot. Bonds3

About (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56537516) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56537516
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H19ClN4O2/c24-18-6-7-19-17(14-18)15-20(30-19)23(29)28-12-10-27(11-13-28)21-8-9-25-22(26-21)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2
InChIKeyBTIHHXFQGRNGQE-UHFFFAOYSA-N
XLogP4.51
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537354
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9271230
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537491
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618
2-[4-(5-chloro-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151441
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305
(5-chloro-1-benzofuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71944079
3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537192
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56537516) is (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc2cc(Cl)ccc2o1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BTIHHXFQGRNGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c24-18-6-7-19-17(14-18)15-20(30-19)23(29)28-12-10-27(11-13-28)21-8-9-25-22(26-21)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 418.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56537516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).