2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O5 — CID 1092138

IUPAC2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H24N2O5/c1-14-19(21(25)29-12-11-15-7-5-4-6-8-15)20(24-22(26)23-14)17-10-9-16(27-2)13-18(17)28-3/h4-10,13,20H,11-12H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyQVANJRVCXKVLJT-FQEVSTJZSA-N
MW396.44 g/mol
LogP3.12
Rot. Bonds7

About 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1092138) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1092138
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H24N2O5/c1-14-19(21(25)29-12-11-15-7-5-4-6-8-15)20(24-22(26)23-14)17-10-9-16(27-2)13-18(17)28-3/h4-10,13,20H,11-12H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyQVANJRVCXKVLJT-FQEVSTJZSA-N
XLogP3.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-phenylethyl 4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3100141
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1221016
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1092138) is 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c(OC)c1.
What is the InChIKey of 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QVANJRVCXKVLJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-19(21(25)29-12-11-15-7-5-4-6-8-15)20(24-22(26)23-14)17-10-9-16(27-2)13-18(17)28-3/h4-10,13,20H,11-12H2,1-3H3,(H2,23,24,26)/t20-/m0/s1.
What are the key properties of 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1092138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).