N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide

C23H23N7O4 — CID 174424946

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
SMILESCc1cc(N2CCNC(C(=O)NCc3ccc4c(c3)OCCO4)C2=C=O)nc(-n2ccnc2)n1
InChIInChI=1S/C23H23N7O4/c1-15-10-20(28-23(27-15)29-6-4-24-14-29)30-7-5-25-21(17(30)13-31)22(32)26-12-16-2-3-18-19(11-16)34-9-8-33-18/h2-4,6,10-11,14,21,25H,5,7-9,12H2,1H3,(H,26,32)
InChIKeyZVCQLACXGOEHDW-UHFFFAOYSA-N
MW461.48 g/mol
LogP0.55
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide (PubChem CID 174424946) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
PubChem CID174424946
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
SMILESCc1cc(N2CCNC(C(=O)NCc3ccc4c(c3)OCCO4)C2=C=O)nc(-n2ccnc2)n1
InChIInChI=1S/C23H23N7O4/c1-15-10-20(28-23(27-15)29-6-4-24-14-29)30-7-5-25-21(17(30)13-31)22(32)26-12-16-2-3-18-19(11-16)34-9-8-33-18/h2-4,6,10-11,14,21,25H,5,7-9,12H2,1H3,(H,26,32)
InChIKeyZVCQLACXGOEHDW-UHFFFAOYSA-N
XLogP0.55
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide (CID 174424946) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide is Cc1cc(N2CCNC(C(=O)NCc3ccc4c(c3)OCCO4)C2=C=O)nc(-n2ccnc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide?
The InChIKey is ZVCQLACXGOEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-15-10-20(28-23(27-15)29-6-4-24-14-29)30-7-5-25-21(17(30)13-31)22(32)26-12-16-2-3-18-19(11-16)34-9-8-33-18/h2-4,6,10-11,14,21,25H,5,7-9,12H2,1H3,(H,26,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide is sourced from PubChem (CID 174424946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).