ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate

C20H23N5O3S — CID 139715649

IUPACethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CSc2nc3ccccc3[nH]2)nc1N1CCOCC1
InChIInChI=1S/C20H23N5O3S/c1-3-28-19(26)17-13(2)21-16(24-18(17)25-8-10-27-11-9-25)12-29-20-22-14-6-4-5-7-15(14)23-20/h4-7H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyWDRDASPQBLCWSE-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate

ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate (PubChem CID 139715649) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate
PubChem CID139715649
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nameethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CSc2nc3ccccc3[nH]2)nc1N1CCOCC1
InChIInChI=1S/C20H23N5O3S/c1-3-28-19(26)17-13(2)21-16(24-18(17)25-8-10-27-11-9-25)12-29-20-22-14-6-4-5-7-15(14)23-20/h4-7H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyWDRDASPQBLCWSE-UHFFFAOYSA-N
XLogP2.97
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-methyl-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 168654698
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
ethyl 4-morpholin-4-ylphthalazine-1-carboxylate
CID 42878220
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1117418
ethyl 4-morpholin-4-yl-2-oxo-1H-quinoline-3-carboxylate
CID 779668
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 47020552
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate (CID 139715649) is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(CSc2nc3ccccc3[nH]2)nc1N1CCOCC1.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate?
The InChIKey is WDRDASPQBLCWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-28-19(26)17-13(2)21-16(24-18(17)25-8-10-27-11-9-25)12-29-20-22-14-6-4-5-7-15(14)23-20/h4-7H,3,8-12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate?
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methyl-6-morpholin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 139715649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).