ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

C21H21N3O4S — CID 124524439

IUPACethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc([N+](=O)[O-])cc2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-20(25)18-14(2)22-21(23-19(18)16-7-5-4-6-8-16)29-13-15-9-11-17(12-10-15)24(26)27/h4-12,19H,3,13H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyMHZAWOBTBGIENV-LJQANCHMSA-N
MW411.48 g/mol
LogP4.37
Rot. Bonds6

About ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124524439) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124524439
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc([N+](=O)[O-])cc2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-20(25)18-14(2)22-21(23-19(18)16-7-5-4-6-8-16)29-13-15-9-11-17(12-10-15)24(26)27/h4-12,19H,3,13H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyMHZAWOBTBGIENV-LJQANCHMSA-N
XLogP4.37
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
ethyl (5S)-7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136767123
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135519622
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135723358
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 86261358
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 124524439) is ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2ccc([N+](=O)[O-])cc2)=N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MHZAWOBTBGIENV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-20(25)18-14(2)22-21(23-19(18)16-7-5-4-6-8-16)29-13-15-9-11-17(12-10-15)24(26)27/h4-12,19H,3,13H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).