ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C13H15N5O4S2 — CID 135448841

IUPACethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(N)cc(=O)[nH]2)nc1C
InChIInChI=1S/C13H15N5O4S2/c1-3-22-11(21)10-6(2)15-13(24-10)18-9(20)5-23-12-16-7(14)4-8(19)17-12/h4H,3,5H2,1-2H3,(H,15,18,20)(H3,14,16,17,19)
InChIKeyDKUKWNYRZWPECO-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.02
Rot. Bonds6

About ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135448841) has the molecular formula C13H15N5O4S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID135448841
Molecular FormulaC13H15N5O4S2
Molecular Weight369.43 g/mol
Exact Mass369.06
IUPAC Nameethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(N)cc(=O)[nH]2)nc1C
InChIInChI=1S/C13H15N5O4S2/c1-3-22-11(21)10-6(2)15-13(24-10)18-9(20)5-23-12-16-7(14)4-8(19)17-12/h4H,3,5H2,1-2H3,(H,15,18,20)(H3,14,16,17,19)
InChIKeyDKUKWNYRZWPECO-UHFFFAOYSA-N
XLogP1.02
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 135448841) is ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(N)cc(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DKUKWNYRZWPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S2/c1-3-22-11(21)10-6(2)15-13(24-10)18-9(20)5-23-12-16-7(14)4-8(19)17-12/h4H,3,5H2,1-2H3,(H,15,18,20)(H3,14,16,17,19).
What are the key properties of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135448841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).