(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H17ClN4O2 — CID 4826440

IUPAC(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H17ClN4O2/c1-12-13-4-2-5-14(19)16(13)25-15(12)17(24)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h2-7H,8-11H2,1H3
InChIKeyJQVDKOMQEUPHOZ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.15
Rot. Bonds2

About (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 4826440) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID4826440
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c(Cl)cccc12
InChIInChI=1S/C18H17ClN4O2/c1-12-13-4-2-5-14(19)16(13)25-15(12)17(24)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h2-7H,8-11H2,1H3
InChIKeyJQVDKOMQEUPHOZ-UHFFFAOYSA-N
XLogP3.15
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 4826440) is (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c(Cl)cccc12.
What is the InChIKey of (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JQVDKOMQEUPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12-13-4-2-5-14(19)16(13)25-15(12)17(24)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h2-7H,8-11H2,1H3.
What are the key properties of (7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 356.81 g/mol, XLogP of 3.15, 2 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-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 4826440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).