ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate

C17H29N3O6 — CID 11132427

IUPACethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N3O6/c1-2-26-15(23)7-5-3-4-6-8-20-13-14(16(24)18-17(20)25)19(9-11-21)10-12-22/h13,21-22H,2-12H2,1H3,(H,18,24,25)
InChIKeyAPSUEWOSSLJDTC-UHFFFAOYSA-N
MW371.43 g/mol
LogP-0.16
Rot. Bonds13

About ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate

ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate (PubChem CID 11132427) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate
PubChem CID11132427
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Nameethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N3O6/c1-2-26-15(23)7-5-3-4-6-8-20-13-14(16(24)18-17(20)25)19(9-11-21)10-12-22/h13,21-22H,2-12H2,1H3,(H,18,24,25)
InChIKeyAPSUEWOSSLJDTC-UHFFFAOYSA-N
XLogP-0.16
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 5-0.16
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 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate (CID 11132427) is ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate is CCOC(=O)CCCCCCn1cc(N(CCO)CCO)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate?
The InChIKey is APSUEWOSSLJDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-2-26-15(23)7-5-3-4-6-8-20-13-14(16(24)18-17(20)25)19(9-11-21)10-12-22/h13,21-22H,2-12H2,1H3,(H,18,24,25).
What are the key properties of ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate?
ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate has a molecular weight of 371.43 g/mol, XLogP of -0.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidin-1-yl]heptanoate is sourced from PubChem (CID 11132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).