8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

C24H25ClN4O3 — CID 71602732

IUPAC8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)cc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C24H25ClN4O3/c1-27-9-11-28(12-10-27)18-6-3-16(4-7-18)21-23-22(29(13-14-31-2)24(30)26-21)19-15-17(25)5-8-20(19)32-23/h3-8,15H,9-14H2,1-2H3
InChIKeyJDRDHWKLIDWQEX-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.86
Rot. Bonds5

About 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602732) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71602732
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)cc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C24H25ClN4O3/c1-27-9-11-28(12-10-27)18-6-3-16(4-7-18)21-23-22(29(13-14-31-2)24(30)26-21)19-15-17(25)5-8-20(19)32-23/h3-8,15H,9-14H2,1-2H3
InChIKeyJDRDHWKLIDWQEX-UHFFFAOYSA-N
XLogP3.86
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602732) is 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)cc2)c2oc3ccc(Cl)cc3c21.
What is the InChIKey of 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is JDRDHWKLIDWQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-27-9-11-28(12-10-27)18-6-3-16(4-7-18)21-23-22(29(13-14-31-2)24(30)26-21)19-15-17(25)5-8-20(19)32-23/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 452.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2-methoxyethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).