ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H19ClN6O5S — CID 41477452

IUPACethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C19H19ClN6O5S/c1-4-31-16(28)11-9(21-18(29)22-12(11)10-6-5-7-32-10)8-26-13-14(23-17(26)20)24(2)19(30)25(3)15(13)27/h5-7,12H,4,8H2,1-3H3,(H2,21,22,29)/t12-/m1/s1
InChIKeyBJSUZLVSVCGNRL-GFCCVEGCSA-N
MW478.92 g/mol
LogP1.02
Rot. Bonds5

About ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41477452) has the molecular formula C19H19ClN6O5S and a molecular weight of 478.92 g/mol. Its IUPAC name is ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41477452
Molecular FormulaC19H19ClN6O5S
Molecular Weight478.92 g/mol
Exact Mass478.08
IUPAC Nameethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C19H19ClN6O5S/c1-4-31-16(28)11-9(21-18(29)22-12(11)10-6-5-7-32-10)8-26-13-14(23-17(26)20)24(2)19(30)25(3)15(13)27/h5-7,12H,4,8H2,1-3H3,(H2,21,22,29)/t12-/m1/s1
InChIKeyBJSUZLVSVCGNRL-GFCCVEGCSA-N
XLogP1.02
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 42902462
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ethyl 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276916
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CID 42887358

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41477452) is ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BJSUZLVSVCGNRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClN6O5S/c1-4-31-16(28)11-9(21-18(29)22-12(11)10-6-5-7-32-10)8-26-13-14(23-17(26)20)24(2)19(30)25(3)15(13)27/h5-7,12H,4,8H2,1-3H3,(H2,21,22,29)/t12-/m1/s1.
What are the key properties of ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.92 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).