2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C30H30N4O7 — CID 25218706

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H30N4O7/c1-36-25-14-20(15-26(37-2)28(25)38-3)27-22(29(35)31-11-12-39-21-7-5-4-6-8-21)17-33-30(34-27)32-16-19-9-10-23-24(13-19)41-18-40-23/h4-10,13-15,17H,11-12,16,18H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyVMRDOTPQGOMFPL-UHFFFAOYSA-N
MW558.59 g/mol
LogP4.32
Rot. Bonds12

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218706) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218706
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H30N4O7/c1-36-25-14-20(15-26(37-2)28(25)38-3)27-22(29(35)31-11-12-39-21-7-5-4-6-8-21)17-33-30(34-27)32-16-19-9-10-23-24(13-19)41-18-40-23/h4-10,13-15,17H,11-12,16,18H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyVMRDOTPQGOMFPL-UHFFFAOYSA-N
XLogP4.32
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 25222899
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxyquinoline-4-carboxamide
CID 110851796
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
CID 89039428
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 25058216
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 59421327
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218706) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is VMRDOTPQGOMFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-36-25-14-20(15-26(37-2)28(25)38-3)27-22(29(35)31-11-12-39-21-7-5-4-6-8-21)17-33-30(34-27)32-16-19-9-10-23-24(13-19)41-18-40-23/h4-10,13-15,17H,11-12,16,18H2,1-3H3,(H,31,35)(H,32,33,34).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).