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

C16H20N2O3 — CID 7720762

IUPACethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C16H20N2O3/c1-5-21-15(19)13-11(4)17-16(20)18-14(13)12-8-9(2)6-7-10(12)3/h6-8,14H,5H2,1-4H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyDPZXRDSSZSZKFU-AWEZNQCLSA-N
MW288.35 g/mol
LogP2.49
Rot. Bonds3

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

ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7720762) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7720762
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C16H20N2O3/c1-5-21-15(19)13-11(4)17-16(20)18-14(13)12-8-9(2)6-7-10(12)3/h6-8,14H,5H2,1-4H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyDPZXRDSSZSZKFU-AWEZNQCLSA-N
XLogP2.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
CID 6987574
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6987629
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
2-methoxyethyl (4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7733634
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (4S)-6-[(4-bromophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830197

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7720762) is ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DPZXRDSSZSZKFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-21-15(19)13-11(4)17-16(20)18-14(13)12-8-9(2)6-7-10(12)3/h6-8,14H,5H2,1-4H3,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7720762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).