N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide

C21H28N4O3 — CID 163277064

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
SMILESCOCCNCCOc1ccc(NC(=O)C2CC2)cc1-c1c(C)ncnc1C
InChIInChI=1S/C21H28N4O3/c1-14-20(15(2)24-13-23-14)18-12-17(25-21(26)16-4-5-16)6-7-19(18)28-11-9-22-8-10-27-3/h6-7,12-13,16,22H,4-5,8-11H2,1-3H3,(H,25,26)
InChIKeyFHUZQFUYSNGLGR-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.72
Rot. Bonds10

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 163277064) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
PubChem CID163277064
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
SMILESCOCCNCCOc1ccc(NC(=O)C2CC2)cc1-c1c(C)ncnc1C
InChIInChI=1S/C21H28N4O3/c1-14-20(15(2)24-13-23-14)18-12-17(25-21(26)16-4-5-16)6-7-19(18)28-11-9-22-8-10-27-3/h6-7,12-13,16,22H,4-5,8-11H2,1-3H3,(H,25,26)
InChIKeyFHUZQFUYSNGLGR-UHFFFAOYSA-N
XLogP2.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide (CID 163277064) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide is COCCNCCOc1ccc(NC(=O)C2CC2)cc1-c1c(C)ncnc1C.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is FHUZQFUYSNGLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-20(15(2)24-13-23-14)18-12-17(25-21(26)16-4-5-16)6-7-19(18)28-11-9-22-8-10-27-3/h6-7,12-13,16,22H,4-5,8-11H2,1-3H3,(H,25,26).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 163277064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).