2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide

C21H28N4O3 — CID 46391547

IUPAC2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H28N4O3/c1-16-13-20(24-21(23-16)25-11-5-3-4-6-12-25)28-15-19(26)22-14-17-7-9-18(27-2)10-8-17/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDRERJSGILAQRGI-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.87
Rot. Bonds7

About 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide

2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 46391547) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID46391547
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H28N4O3/c1-16-13-20(24-21(23-16)25-11-5-3-4-6-12-25)28-15-19(26)22-14-17-7-9-18(27-2)10-8-17/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDRERJSGILAQRGI-UHFFFAOYSA-N
XLogP2.87
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 72718286
2-(4-methylphenoxy)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352390
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-phenoxyacetamide
CID 72718308
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2-phenoxyacetamide
CID 122352239
N-(3-ethylphenyl)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 50834863
2-(4-methoxyphenoxy)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353098
4-[(3-methoxyphenyl)methoxy]-6-methyl-2-piperidin-1-ylpyrimidine
CID 75358366
3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947043
2-(5,6-dimethylpyridazin-3-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 56782708
2-(4-methoxyphenyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090418
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 4103485
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide (CID 46391547) is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DRERJSGILAQRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16-13-20(24-21(23-16)25-11-5-3-4-6-12-25)28-15-19(26)22-14-17-7-9-18(27-2)10-8-17/h7-10,13H,3-6,11-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46391547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).