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

C19H24ClN3O3 — CID 51366256

IUPACmethyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-26-18(24)16-15(12-23-9-4-2-3-5-10-23)21-19(25)22-17(16)13-7-6-8-14(20)11-13/h6-8,11,17H,2-5,9-10,12H2,1H3,(H2,21,22,25)
InChIKeyMPUSUCFPYAMDNG-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.00
Rot. Bonds4

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

methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366256) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366256
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Namemethyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-26-18(24)16-15(12-23-9-4-2-3-5-10-23)21-19(25)22-17(16)13-7-6-8-14(20)11-13/h6-8,11,17H,2-5,9-10,12H2,1H3,(H2,21,22,25)
InChIKeyMPUSUCFPYAMDNG-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-(3-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366252
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366255
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181479
methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920947
methyl 6-(azepan-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322382
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366436
methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457117

Frequently Asked Questions

What is the IUPAC name of methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366256) is methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc(Cl)c1.
What is the InChIKey of methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MPUSUCFPYAMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-26-18(24)16-15(12-23-9-4-2-3-5-10-23)21-19(25)22-17(16)13-7-6-8-14(20)11-13/h6-8,11,17H,2-5,9-10,12H2,1H3,(H2,21,22,25).
What are the key properties of methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).