2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H28N2O5 — CID 2855428

IUPAC2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2cccc(OCc3ccccc3)c2)NC(=O)N1
InChIInChI=1S/C24H28N2O5/c1-16(2)29-12-13-30-23(27)21-17(3)25-24(28)26-22(21)19-10-7-11-20(14-19)31-15-18-8-5-4-6-9-18/h4-11,14,16,22H,12-13,15H2,1-3H3,(H2,25,26,28)
InChIKeyLIGHBPSQVLWRNY-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.86
Rot. Bonds9

About 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855428) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855428
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOC(C)C)C(c2cccc(OCc3ccccc3)c2)NC(=O)N1
InChIInChI=1S/C24H28N2O5/c1-16(2)29-12-13-30-23(27)21-17(3)25-24(28)26-22(21)19-10-7-11-20(14-19)31-15-18-8-5-4-6-9-18/h4-11,14,16,22H,12-13,15H2,1-3H3,(H2,25,26,28)
InChIKeyLIGHBPSQVLWRNY-UHFFFAOYSA-N
XLogP3.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102972
2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1268701
2-phenylethyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855740
5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4565972
(4R)-5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7811036
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845961
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
2-propan-2-yloxyethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102947
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855428) is 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCOC(C)C)C(c2cccc(OCc3ccccc3)c2)NC(=O)N1.
What is the InChIKey of 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LIGHBPSQVLWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16(2)29-12-13-30-23(27)21-17(3)25-24(28)26-22(21)19-10-7-11-20(14-19)31-15-18-8-5-4-6-9-18/h4-11,14,16,22H,12-13,15H2,1-3H3,(H2,25,26,28).
What are the key properties of 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).