[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C23H22N4O4 — CID 31662089

IUPAC[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1OC
InChIInChI=1S/C23H22N4O4/c1-29-18-8-7-15(13-19(18)30-2)23(28)27-11-9-26(10-12-27)22-21-20(24-14-25-22)16-5-3-4-6-17(16)31-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJTHZNXCCUMNABU-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.36
Rot. Bonds4

About [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 31662089) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID31662089
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1OC
InChIInChI=1S/C23H22N4O4/c1-29-18-8-7-15(13-19(18)30-2)23(28)27-11-9-26(10-12-27)22-21-20(24-14-25-22)16-5-3-4-6-17(16)31-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyJTHZNXCCUMNABU-UHFFFAOYSA-N
XLogP3.36
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 24679751
1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 133285409
1-[4-[4-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 46393062
4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 660262
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-2-fluoroacetamide
CID 126826467
[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 50835137
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884

Frequently Asked Questions

What is the IUPAC name of [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 31662089) is [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1OC.
What is the InChIKey of [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is JTHZNXCCUMNABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-29-18-8-7-15(13-19(18)30-2)23(28)27-11-9-26(10-12-27)22-21-20(24-14-25-22)16-5-3-4-6-17(16)31-21/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 418.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 31662089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).