[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone

C21H25N5O3 — CID 109320091

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-3-6-22-21-23-15(2)11-17(24-21)20(27)26-9-7-25(8-10-26)13-16-4-5-18-19(12-16)29-14-28-18/h3-5,11-12H,1,6-10,13-14H2,2H3,(H,22,23,24)
InChIKeyCIINWDIFZFJIEN-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.07
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone (PubChem CID 109320091) 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-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
PubChem CID109320091
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
SMILESC=CCNc1nc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H25N5O3/c1-3-6-22-21-23-15(2)11-17(24-21)20(27)26-9-7-25(8-10-26)13-16-4-5-18-19(12-16)29-14-28-18/h3-5,11-12H,1,6-10,13-14H2,2H3,(H,22,23,24)
InChIKeyCIINWDIFZFJIEN-UHFFFAOYSA-N
XLogP2.07
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
[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]-(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]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
CID 1472426
[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]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 43043093

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone (CID 109320091) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone is C=CCNc1nc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
The InChIKey is CIINWDIFZFJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-6-22-21-23-15(2)11-17(24-21)20(27)26-9-7-25(8-10-26)13-16-4-5-18-19(12-16)29-14-28-18/h3-5,11-12H,1,6-10,13-14H2,2H3,(H,22,23,24).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 2.07, 6 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-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109320091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).