(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C20H22N4O2 — CID 50956134

IUPAC(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCCN(c4ncccn4)CC3)oc2c1
InChIInChI=1S/C20H22N4O2/c1-14-5-6-16-15(2)18(26-17(16)13-14)19(25)23-9-4-10-24(12-11-23)20-21-7-3-8-22-20/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyZSOGRQMMMJRLLL-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.19
Rot. Bonds2

About (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 50956134) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID50956134
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCCN(c4ncccn4)CC3)oc2c1
InChIInChI=1S/C20H22N4O2/c1-14-5-6-16-15(2)18(26-17(16)13-14)19(25)23-9-4-10-24(12-11-23)20-21-7-3-8-22-20/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyZSOGRQMMMJRLLL-UHFFFAOYSA-N
XLogP3.19
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 50971207
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70737776
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 70720743
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
(5-methyl-1H-indazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 78858969

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 50956134) is (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is Cc1ccc2c(C)c(C(=O)N3CCCN(c4ncccn4)CC3)oc2c1.
What is the InChIKey of (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZSOGRQMMMJRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-5-6-16-15(2)18(26-17(16)13-14)19(25)23-9-4-10-24(12-11-23)20-21-7-3-8-22-20/h3,5-8,13H,4,9-12H2,1-2H3.
What are the key properties of (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
(3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-1-benzofuran-2-yl)-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 50956134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).