5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine

C26H34N2S — CID 54284645

IUPAC5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(C#Cc2cc3c(cc2CC)SCCC3(C)C)cn1
InChIInChI=1S/C26H34N2S/c1-5-7-8-9-10-11-25-27-18-20(19-28-25)12-13-22-16-23-24(17-21(22)6-2)29-15-14-26(23,3)4/h16-19H,5-11,14-15H2,1-4H3
InChIKeyWNOFXHIIQBDWTQ-UHFFFAOYSA-N
MW406.64 g/mol
LogP6.73
Rot. Bonds7

About 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine

5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine (PubChem CID 54284645) has the molecular formula C26H34N2S and a molecular weight of 406.64 g/mol. Its IUPAC name is 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine.

Molecular Properties

Compound Name5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
PubChem CID54284645
Molecular FormulaC26H34N2S
Molecular Weight406.64 g/mol
Exact Mass406.24
IUPAC Name5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
SMILESCCCCCCCc1ncc(C#Cc2cc3c(cc2CC)SCCC3(C)C)cn1
InChIInChI=1S/C26H34N2S/c1-5-7-8-9-10-11-25-27-18-20(19-28-25)12-13-22-16-23-24(17-21(22)6-2)29-15-14-26(23,3)4/h16-19H,5-11,14-15H2,1-4H3
InChIKeyWNOFXHIIQBDWTQ-UHFFFAOYSA-N
XLogP6.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 70155323
2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18322115
ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
CID 67903806
ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
CID 21272778
2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 19975549
2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 22903846
1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
CID 139626406
2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 22903919
1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol
CID 139626404
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine?
The IUPAC name of 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine (CID 54284645) is 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine.
What is the SMILES notation for 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine?
The canonical SMILES for 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine is CCCCCCCc1ncc(C#Cc2cc3c(cc2CC)SCCC3(C)C)cn1.
What is the InChIKey of 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine?
The InChIKey is WNOFXHIIQBDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2S/c1-5-7-8-9-10-11-25-27-18-20(19-28-25)12-13-22-16-23-24(17-21(22)6-2)29-15-14-26(23,3)4/h16-19H,5-11,14-15H2,1-4H3.
What are the key properties of 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine?
5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine has a molecular weight of 406.64 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine is sourced from PubChem (CID 54284645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).