1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea

C27H31N7O3 — CID 135610009

IUPAC1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H31N7O3/c1-18-4-7-22(8-5-18)30-27(35)32-26(31-25-28-19(2)14-20(3)29-25)34-12-10-33(11-13-34)16-21-6-9-23-24(15-21)37-17-36-23/h4-9,14-15H,10-13,16-17H2,1-3H3,(H2,28,29,30,31,32,35)
InChIKeyAXEUSNMYVOGGIG-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.76
Rot. Bonds4

About 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea

1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea (PubChem CID 135610009) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea
PubChem CID135610009
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H31N7O3/c1-18-4-7-22(8-5-18)30-27(35)32-26(31-25-28-19(2)14-20(3)29-25)34-12-10-33(11-13-34)16-21-6-9-23-24(15-21)37-17-36-23/h4-9,14-15H,10-13,16-17H2,1-3H3,(H2,28,29,30,31,32,35)
InChIKeyAXEUSNMYVOGGIG-UHFFFAOYSA-N
XLogP3.76
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
CID 42704799
(1Z)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17090991
1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
CID 135771565
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109320091
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
4-(1,3-benzodioxol-5-ylmethyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907477
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea (CID 135610009) is 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N/C(=N\c2nc(C)cc(C)n2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
The InChIKey is AXEUSNMYVOGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-18-4-7-22(8-5-18)30-27(35)32-26(31-25-28-19(2)14-20(3)29-25)34-12-10-33(11-13-34)16-21-6-9-23-24(15-21)37-17-36-23/h4-9,14-15H,10-13,16-17H2,1-3H3,(H2,28,29,30,31,32,35).
What are the key properties of 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea?
1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea has a molecular weight of 501.59 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 135610009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).