[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone

C21H25N5O3 — CID 109360826

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(NC2CC2)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-14-22-17(11-20(23-14)24-16-3-4-16)21(27)26-8-6-25(7-9-26)12-15-2-5-18-19(10-15)29-13-28-18/h2,5,10-11,16H,3-4,6-9,12-13H2,1H3,(H,22,23,24)
InChIKeyULZKIHAPUZRHSP-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.05
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 109360826) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
PubChem CID109360826
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(NC2CC2)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-14-22-17(11-20(23-14)24-16-3-4-16)21(27)26-8-6-25(7-9-26)12-15-2-5-18-19(10-15)29-13-28-18/h2,5,10-11,16H,3-4,6-9,12-13H2,1H3,(H,22,23,24)
InChIKeyULZKIHAPUZRHSP-UHFFFAOYSA-N
XLogP2.05
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
CID 109286369
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(butylamino)pyrimidin-4-yl]methanone
CID 109339866
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109320091
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone (CID 109360826) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone is Cc1nc(NC2CC2)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is ULZKIHAPUZRHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14-22-17(11-20(23-14)24-16-3-4-16)21(27)26-8-6-25(7-9-26)12-15-2-5-18-19(10-15)29-13-28-18/h2,5,10-11,16H,3-4,6-9,12-13H2,1H3,(H,22,23,24).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109360826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).