methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N4O3 — CID 51366436

IUPACmethyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-22-9-6-10-23(12-11-22)13-15-16(18(24)26-2)17(21-19(25)20-15)14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3,(H2,20,21,25)
InChIKeyDQKFCZMSSOHKHA-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.11
Rot. Bonds4

About methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366436) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366436
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-22-9-6-10-23(12-11-22)13-15-16(18(24)26-2)17(21-19(25)20-15)14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3,(H2,20,21,25)
InChIKeyDQKFCZMSSOHKHA-UHFFFAOYSA-N
XLogP1.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
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 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl 2-oxo-4-phenyl-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920726
methyl 4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491745
methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457278
methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920750
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
ethyl (4R)-4-(3-bromophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183978
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366436) is methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)NC1c1ccccc1.
What is the InChIKey of methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DQKFCZMSSOHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22-9-6-10-23(12-11-22)13-15-16(18(24)26-2)17(21-19(25)20-15)14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3,(H2,20,21,25).
What are the key properties of methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).