[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H29N5O3 — CID 109367043

IUPAC[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CCNc2cc(C(=O)N3CCN(C)CC3)nc(C)n2)cc1OC
InChIInChI=1S/C21H29N5O3/c1-15-23-17(21(27)26-11-9-25(2)10-12-26)14-20(24-15)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,23,24)
InChIKeyTUANMKGHDUNMFG-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.84
Rot. Bonds7

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

[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109367043) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109367043
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CCNc2cc(C(=O)N3CCN(C)CC3)nc(C)n2)cc1OC
InChIInChI=1S/C21H29N5O3/c1-15-23-17(21(27)26-11-9-25(2)10-12-26)14-20(24-15)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,23,24)
InChIKeyTUANMKGHDUNMFG-UHFFFAOYSA-N
XLogP1.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837
1-[4-[6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367835
[5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrazin-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109278454
[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109361943
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367110
[6-(3,4-dimethoxyanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367398
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675
[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367079
[4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109208435
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109365036
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109361605
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109367043) is [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(CCNc2cc(C(=O)N3CCN(C)CC3)nc(C)n2)cc1OC.
What is the InChIKey of [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is TUANMKGHDUNMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-23-17(21(27)26-11-9-25(2)10-12-26)14-20(24-15)22-8-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H,22,23,24).
What are the key properties of [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.50 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).