[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C21H30N6O2 — CID 109253522

IUPAC[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(NCCCN(C)C)nc2)CC1
InChIInChI=1S/C21H30N6O2/c1-25(2)10-6-9-22-21-23-15-17(16-24-21)20(28)27-13-11-26(12-14-27)18-7-4-5-8-19(18)29-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,22,23,24)
InChIKeyWJKHQCMOMLEKJZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.81
Rot. Bonds8

About [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 109253522) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID109253522
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(NCCCN(C)C)nc2)CC1
InChIInChI=1S/C21H30N6O2/c1-25(2)10-6-9-22-21-23-15-17(16-24-21)20(28)27-13-11-26(12-14-27)18-7-4-5-8-19(18)29-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,22,23,24)
InChIKeyWJKHQCMOMLEKJZ-UHFFFAOYSA-N
XLogP1.81
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109344728
(4-benzylpiperidin-1-yl)-[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]methanone
CID 109253537
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(propylamino)-3-pyridinyl]methanone
CID 109151195
[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109115194
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112913469
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
[4-(2-methoxyphenyl)piperazin-1-yl]-([1,2,5]thiadiazolo[3,4-b]pyridin-6-yl)methanone
CID 91948945
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]methanone
CID 109153538
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzamide
CID 109043513

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 109253522) is [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cnc(NCCCN(C)C)nc2)CC1.
What is the InChIKey of [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WJKHQCMOMLEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-25(2)10-6-9-22-21-23-15-17(16-24-21)20(28)27-13-11-26(12-14-27)18-7-4-5-8-19(18)29-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,22,23,24).
What are the key properties of [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109253522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).