ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate

C16H24N4O5S — CID 135717572

IUPACethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(CC)CC(=O)NC(=O)OCC)n1
InChIInChI=1S/C16H24N4O5S/c1-4-7-11-8-12(21)18-15(17-11)26-10-14(23)20(5-2)9-13(22)19-16(24)25-6-3/h8H,4-7,9-10H2,1-3H3,(H,17,18,21)(H,19,22,24)
InChIKeyOBCGTNMDMGKAND-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.94
Rot. Bonds9

About ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate

ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate (PubChem CID 135717572) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
PubChem CID135717572
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Nameethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(CC)CC(=O)NC(=O)OCC)n1
InChIInChI=1S/C16H24N4O5S/c1-4-7-11-8-12(21)18-15(17-11)26-10-14(23)20(5-2)9-13(22)19-16(24)25-6-3/h8H,4-7,9-10H2,1-3H3,(H,17,18,21)(H,19,22,24)
InChIKeyOBCGTNMDMGKAND-UHFFFAOYSA-N
XLogP0.94
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate (CID 135717572) is ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate is CCCc1cc(=O)[nH]c(SCC(=O)N(CC)CC(=O)NC(=O)OCC)n1.
What is the InChIKey of ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The InChIKey is OBCGTNMDMGKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-4-7-11-8-12(21)18-15(17-11)26-10-14(23)20(5-2)9-13(22)19-16(24)25-6-3/h8H,4-7,9-10H2,1-3H3,(H,17,18,21)(H,19,22,24).
What are the key properties of ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate is sourced from PubChem (CID 135717572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).