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

C21H28N2O5 — CID 2855172

IUPACoxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC1CCCO1
InChIInChI=1S/C21H28N2O5/c1-3-4-11-27-17-10-6-5-9-16(17)19-18(14(2)22-21(25)23-19)20(24)28-13-15-8-7-12-26-15/h5-6,9-10,15,19H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyLRZWOYHFLWVVEB-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.22
Rot. Bonds8

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

oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855172) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855172
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameoxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC1CCCO1
InChIInChI=1S/C21H28N2O5/c1-3-4-11-27-17-10-6-5-9-16(17)19-18(14(2)22-21(25)23-19)20(24)28-13-15-8-7-12-26-15/h5-6,9-10,15,19H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,25)
InChIKeyLRZWOYHFLWVVEB-UHFFFAOYSA-N
XLogP3.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854515
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1263015
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855172) is oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LRZWOYHFLWVVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-4-11-27-17-10-6-5-9-16(17)19-18(14(2)22-21(25)23-19)20(24)28-13-15-8-7-12-26-15/h5-6,9-10,15,19H,3-4,7-8,11-13H2,1-2H3,(H2,22,23,25).
What are the key properties of oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).