2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C28H27N5O6 — CID 25218729

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C28H27N5O6/c1-35-24-11-9-20(27(32-24)36-2)25-21(26(34)29-12-13-37-19-6-4-3-5-7-19)16-31-28(33-25)30-15-18-8-10-22-23(14-18)39-17-38-22/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,29,34)(H,30,31,33)
InChIKeyACUIVHWRXISZPQ-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.71
Rot. Bonds11

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218729) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218729
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C28H27N5O6/c1-35-24-11-9-20(27(32-24)36-2)25-21(26(34)29-12-13-37-19-6-4-3-5-7-19)16-31-28(33-25)30-15-18-8-10-22-23(14-18)39-17-38-22/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,29,34)(H,30,31,33)
InChIKeyACUIVHWRXISZPQ-UHFFFAOYSA-N
XLogP3.71
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218729) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)c(OC)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is ACUIVHWRXISZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-35-24-11-9-20(27(32-24)36-2)25-21(26(34)29-12-13-37-19-6-4-3-5-7-19)16-31-28(33-25)30-15-18-8-10-22-23(14-18)39-17-38-22/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,29,34)(H,30,31,33).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 3.71, 11 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)-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).