2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

C27H33N2O3- — CID 22903919

IUPAC2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])nc1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C27H34N2O3/c1-6-7-8-9-10-20-14-23-22(26(2,3)18-27(4,5)32-23)13-21(20)12-11-19-16-28-24(29-17-19)15-25(30)31/h13-14,16-17H,6-10,15,18H2,1-5H3,(H,30,31)/p-1
InChIKeyKGHAYRGZHQJCAI-UHFFFAOYSA-M
MW433.57 g/mol
LogP4.13
Rot. Bonds7

About 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate

2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (PubChem CID 22903919) has the molecular formula C27H33N2O3- and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
PubChem CID22903919
Molecular FormulaC27H33N2O3-
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])nc1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C27H34N2O3/c1-6-7-8-9-10-20-14-23-22(26(2,3)18-27(4,5)32-23)13-21(20)12-11-19-16-28-24(29-17-19)15-25(30)31/h13-14,16-17H,6-10,15,18H2,1-5H3,(H,30,31)/p-1
InChIKeyKGHAYRGZHQJCAI-UHFFFAOYSA-M
XLogP4.13
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.13
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'}

Analyze 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57071893
2,2,4,4-tetramethyl-7-octyl-3H-chromen-6-ol
CID 15332912
5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid
CID 67789349
5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
CID 54284645
2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 22903846
2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid
CID 67714767
2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 18322001
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
CID 57230445
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18961774
(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate
CID 23002519

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The IUPAC name of 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (CID 22903919) is 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])nc1)C(C)(C)CC(C)(C)O2.
What is the InChIKey of 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The InChIKey is KGHAYRGZHQJCAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N2O3/c1-6-7-8-9-10-20-14-23-22(26(2,3)18-27(4,5)32-23)13-21(20)12-11-19-16-28-24(29-17-19)15-25(30)31/h13-14,16-17H,6-10,15,18H2,1-5H3,(H,30,31)/p-1.
What are the key properties of 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate has a molecular weight of 433.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 22903919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).