(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C24H21ClN4O2 — CID 56537491

IUPAC(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C24H21ClN4O2/c1-16-18-8-5-9-19(25)22(18)31-21(16)24(30)29-14-12-28(13-15-29)20-10-11-26-23(27-20)17-6-3-2-4-7-17/h2-11H,12-15H2,1H3
InChIKeyQHMGVXVWZDYYDV-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.81
Rot. Bonds3

About (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56537491) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56537491
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C24H21ClN4O2/c1-16-18-8-5-9-19(25)22(18)31-21(16)24(30)29-14-12-28(13-15-29)20-10-11-26-23(27-20)17-6-3-2-4-7-17/h2-11H,12-15H2,1H3
InChIKeyQHMGVXVWZDYYDV-UHFFFAOYSA-N
XLogP4.81
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 46455033
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2097237
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537354
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
[4-[ethyl(methyl)amino]phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537250
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537516
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537558
3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 75463327

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56537491) is (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)oc2c(Cl)cccc12.
What is the InChIKey of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QHMGVXVWZDYYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-16-18-8-5-9-19(25)22(18)31-21(16)24(30)29-14-12-28(13-15-29)20-10-11-26-23(27-20)17-6-3-2-4-7-17/h2-11H,12-15H2,1H3.
What are the key properties of (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 432.91 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56537491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).