ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate

C18H21ClN6O5 — CID 162426050

IUPACethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)C(O)N(C)C1=O
InChIInChI=1S/C18H21ClN6O5/c1-3-30-17(28)13-8-24(18(29)23(2)16(13)27)10-15-20-22-25(21-15)9-14(26)11-4-6-12(19)7-5-11/h4-8,14,18,26,29H,3,9-10H2,1-2H3/t14-,18?/m0/s1
InChIKeyLTQRHECLQKRCPT-PIVQAISJSA-N
MW436.86 g/mol
LogP0.06
Rot. Bonds7

About ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate

ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate (PubChem CID 162426050) has the molecular formula C18H21ClN6O5 and a molecular weight of 436.86 g/mol. Its IUPAC name is ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate
PubChem CID162426050
Molecular FormulaC18H21ClN6O5
Molecular Weight436.86 g/mol
Exact Mass436.13
IUPAC Nameethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)C(O)N(C)C1=O
InChIInChI=1S/C18H21ClN6O5/c1-3-30-17(28)13-8-24(18(29)23(2)16(13)27)10-15-20-22-25(21-15)9-14(26)11-4-6-12(19)7-5-11/h4-8,14,18,26,29H,3,9-10H2,1-2H3/t14-,18?/m0/s1
InChIKeyLTQRHECLQKRCPT-PIVQAISJSA-N
XLogP0.06
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-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-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 171665294
(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510457
1-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426008
ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
CID 23655881
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 134186761
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(4-chlorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 102130026
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
CID 46895976

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate (CID 162426050) is ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate is CCOC(=O)C1=CN(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)C(O)N(C)C1=O.
What is the InChIKey of ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate?
The InChIKey is LTQRHECLQKRCPT-PIVQAISJSA-N. The full InChI is InChI=1S/C18H21ClN6O5/c1-3-30-17(28)13-8-24(18(29)23(2)16(13)27)10-15-20-22-25(21-15)9-14(26)11-4-6-12(19)7-5-11/h4-8,14,18,26,29H,3,9-10H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate?
ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate has a molecular weight of 436.86 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162426050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).