(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H24N6O3 — CID 56700148

IUPAC(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C21H24N6O3/c1-15-23-19(13-20(24-15)27-7-6-22-14-27)25-8-10-26(11-9-25)21(28)16-4-5-17(29-2)18(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeySWAGQOQCELCVTP-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.95
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56700148) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56700148
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)cc1OC
InChIInChI=1S/C21H24N6O3/c1-15-23-19(13-20(24-15)27-7-6-22-14-27)25-8-10-26(11-9-25)21(28)16-4-5-17(29-2)18(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeySWAGQOQCELCVTP-UHFFFAOYSA-N
XLogP1.95
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 50944512
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(4-chlorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699121
[4-(dimethylamino)phenyl]-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338510
(2,3-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699279
(3-fluorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700227
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122338581
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 56700336
(2,5-dimethylphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699268
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338546

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56700148) is (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is SWAGQOQCELCVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-15-23-19(13-20(24-15)27-7-6-22-14-27)25-8-10-26(11-9-25)21(28)16-4-5-17(29-2)18(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56700148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).