8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C25H26ClN5O3 — CID 59535803

IUPAC8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C
InChIInChI=1S/C25H26ClN5O3/c1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h6-9,12-13,27H,4-5,10-11,14H2,1-3H3
InChIKeyHLFWFZPYCHMBLK-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.50
Rot. Bonds8

About 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535803) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535803
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C
InChIInChI=1S/C25H26ClN5O3/c1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h6-9,12-13,27H,4-5,10-11,14H2,1-3H3
InChIKeyHLFWFZPYCHMBLK-UHFFFAOYSA-N
XLogP4.50
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535803) is 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CCNCc1nc2cc(-c3nc(=O)n(CCCOC)c4c3oc3ccc(Cl)cc34)ccc2n1C.
What is the InChIKey of 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is HLFWFZPYCHMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-4-27-14-21-28-18-12-15(6-8-19(18)30(21)2)22-24-23(17-13-16(26)7-9-20(17)34-24)31(25(32)29-22)10-5-11-33-3/h6-9,12-13,27H,4-5,10-11,14H2,1-3H3.
What are the key properties of 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 479.97 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[2-(ethylaminomethyl)-1-methylbenzimidazol-5-yl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).