3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide

C22H25N5O4 — CID 127032993

IUPAC3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
SMILESCOCCCNc1nc(NC(=O)c2cc(OC)cc(OC)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C22H25N5O4/c1-29-9-5-8-24-22-25-19(15-6-4-7-23-14-15)13-20(27-22)26-21(28)16-10-17(30-2)12-18(11-16)31-3/h4,6-7,10-14H,5,8-9H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyZKJJWTPXRHLTQL-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.26
Rot. Bonds10

About 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide

3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide (PubChem CID 127032993) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
PubChem CID127032993
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
SMILESCOCCCNc1nc(NC(=O)c2cc(OC)cc(OC)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C22H25N5O4/c1-29-9-5-8-24-22-25-19(15-6-4-7-23-14-15)13-20(27-22)26-21(28)16-10-17(30-2)12-18(11-16)31-3/h4,6-7,10-14H,5,8-9H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyZKJJWTPXRHLTQL-UHFFFAOYSA-N
XLogP3.26
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide (CID 127032993) is 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide is COCCCNc1nc(NC(=O)c2cc(OC)cc(OC)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
The InChIKey is ZKJJWTPXRHLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-29-9-5-8-24-22-25-19(15-6-4-7-23-14-15)13-20(27-22)26-21(28)16-10-17(30-2)12-18(11-16)31-3/h4,6-7,10-14H,5,8-9H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide?
3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 127032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).