ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate

C24H29N5O8S — CID 22103005

IUPACethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Oc2nc(SC)nc(OCC(=O)OCC)c2[N+](=O)[O-])cc(C2NC=CCN2)c1
InChIInChI=1S/C24H29N5O8S/c1-4-34-18(30)8-7-15-11-16(21-25-9-6-10-26-21)13-17(12-15)37-23-20(29(32)33)22(27-24(28-23)38-3)36-14-19(31)35-5-2/h6,9,11-13,21,25-26H,4-5,7-8,10,14H2,1-3H3
InChIKeyQOPCWSQFFJWXKW-UHFFFAOYSA-N
MW547.59 g/mol
LogP3.04
Rot. Bonds13

About ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate

ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate (PubChem CID 22103005) has the molecular formula C24H29N5O8S and a molecular weight of 547.59 g/mol. Its IUPAC name is ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate
PubChem CID22103005
Molecular FormulaC24H29N5O8S
Molecular Weight547.59 g/mol
Exact Mass547.17
IUPAC Nameethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Oc2nc(SC)nc(OCC(=O)OCC)c2[N+](=O)[O-])cc(C2NC=CCN2)c1
InChIInChI=1S/C24H29N5O8S/c1-4-34-18(30)8-7-15-11-16(21-25-9-6-10-26-21)13-17(12-15)37-23-20(29(32)33)22(27-24(28-23)38-3)36-14-19(31)35-5-2/h6,9,11-13,21,25-26H,4-5,7-8,10,14H2,1-3H3
InChIKeyQOPCWSQFFJWXKW-UHFFFAOYSA-N
XLogP3.04
TPSA164.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate (CID 22103005) is ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate is CCOC(=O)CCc1cc(Oc2nc(SC)nc(OCC(=O)OCC)c2[N+](=O)[O-])cc(C2NC=CCN2)c1.
What is the InChIKey of ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate?
The InChIKey is QOPCWSQFFJWXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O8S/c1-4-34-18(30)8-7-15-11-16(21-25-9-6-10-26-21)13-17(12-15)37-23-20(29(32)33)22(27-24(28-23)38-3)36-14-19(31)35-5-2/h6,9,11-13,21,25-26H,4-5,7-8,10,14H2,1-3H3.
What are the key properties of ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate?
ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate has a molecular weight of 547.59 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 22103005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).