2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

C21H21N2O3- — CID 18321984

IUPAC2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCC1(CC)CCOc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21
InChIInChI=1S/C21H22N2O3/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)/p-1
InChIKeyBXKCOWKPNJWQOP-UHFFFAOYSA-M
MW349.41 g/mol
LogP2.01
Rot. Bonds4

About 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (PubChem CID 18321984) has the molecular formula C21H21N2O3- and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
PubChem CID18321984
Molecular FormulaC21H21N2O3-
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCC1(CC)CCOc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21
InChIInChI=1S/C21H22N2O3/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)/p-1
InChIKeyBXKCOWKPNJWQOP-UHFFFAOYSA-M
XLogP2.01
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The IUPAC name of 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (CID 18321984) is 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is CCC1(CC)CCOc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21.
What is the InChIKey of 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The InChIKey is BXKCOWKPNJWQOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O3/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate has a molecular weight of 349.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 18321984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).