methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O5 — CID 51366272

IUPACmethyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(CN3CCCCCC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H29N3O5/c1-3-29-17-12-14(8-9-16(17)25)19-18(20(26)28-2)15(22-21(27)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19,25H,3-7,10-11,13H2,1-2H3,(H2,22,23,27)
InChIKeyLWWDKJOMCORCBH-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.45
Rot. Bonds6

About methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366272) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366272
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(CN3CCCCCC3)=C2C(=O)OC)ccc1O
InChIInChI=1S/C21H29N3O5/c1-3-29-17-12-14(8-9-16(17)25)19-18(20(26)28-2)15(22-21(27)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19,25H,3-7,10-11,13H2,1-2H3,(H2,22,23,27)
InChIKeyLWWDKJOMCORCBH-UHFFFAOYSA-N
XLogP2.45
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183808
methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183798
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184553
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184329
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
methyl (4R)-4-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184318

Frequently Asked Questions

What is the IUPAC name of methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366272) is methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(CN3CCCCCC3)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LWWDKJOMCORCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-29-17-12-14(8-9-16(17)25)19-18(20(26)28-2)15(22-21(27)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19,25H,3-7,10-11,13H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).