ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C25H30N2O3 — CID 18961779

IUPACethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccc(C#Cc2cc3c(cc2C)OCCC3(C)C)n1
InChIInChI=1S/C25H30N2O3/c1-5-29-24(28)9-7-6-8-23-26-14-12-20(27-23)11-10-19-17-21-22(16-18(19)2)30-15-13-25(21,3)4/h12,14,16-17H,5-9,13,15H2,1-4H3
InChIKeyXQXPFUKXKMSLCX-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.52
Rot. Bonds6

About ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 18961779) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
PubChem CID18961779
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nameethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccc(C#Cc2cc3c(cc2C)OCCC3(C)C)n1
InChIInChI=1S/C25H30N2O3/c1-5-29-24(28)9-7-6-8-23-26-14-12-20(27-23)11-10-19-17-21-22(16-18(19)2)30-15-13-25(21,3)4/h12,14,16-17H,5-9,13,15H2,1-4H3
InChIKeyXQXPFUKXKMSLCX-UHFFFAOYSA-N
XLogP4.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 18961779) is ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1nccc(C#Cc2cc3c(cc2C)OCCC3(C)C)n1.
What is the InChIKey of ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The InChIKey is XQXPFUKXKMSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-29-24(28)9-7-6-8-23-26-14-12-20(27-23)11-10-19-17-21-22(16-18(19)2)30-15-13-25(21,3)4/h12,14,16-17H,5-9,13,15H2,1-4H3.
What are the key properties of ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 406.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 18961779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).