ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate

C16H27N3O6 — CID 10904415

IUPACethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O6/c1-2-25-14(22)6-4-3-5-7-19-12-13(15(23)17-16(19)24)18(8-10-20)9-11-21/h12,20-21H,2-11H2,1H3,(H,17,23,24)
InChIKeyZNPZLSWTVNXHPY-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.55
Rot. Bonds12

About ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate

ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate (PubChem CID 10904415) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate
PubChem CID10904415
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Nameethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O6/c1-2-25-14(22)6-4-3-5-7-19-12-13(15(23)17-16(19)24)18(8-10-20)9-11-21/h12,20-21H,2-11H2,1H3,(H,17,23,24)
InChIKeyZNPZLSWTVNXHPY-UHFFFAOYSA-N
XLogP-0.55
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate (CID 10904415) is ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate is CCOC(=O)CCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate?
The InChIKey is ZNPZLSWTVNXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-2-25-14(22)6-4-3-5-7-19-12-13(15(23)17-16(19)24)18(8-10-20)9-11-21/h12,20-21H,2-11H2,1H3,(H,17,23,24).
What are the key properties of ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate?
ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate has a molecular weight of 357.41 g/mol, XLogP of -0.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]hexanoate is sourced from PubChem (CID 10904415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).