5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine

C25H32N2OS — CID 57086836

IUPAC5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine
SMILESCCCCCCSc1cc2c(cc1C#Cc1cncnc1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C25H32N2OS/c1-6-7-8-9-12-29-23-14-22-21(24(2,3)17-25(4,5)28-22)13-20(23)11-10-19-15-26-18-27-16-19/h13-16,18H,6-9,12,17H2,1-5H3
InChIKeyMCTQRZSGVYSFLH-UHFFFAOYSA-N
MW408.61 g/mol
LogP6.39
Rot. Bonds6

About 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine

5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine (PubChem CID 57086836) has the molecular formula C25H32N2OS and a molecular weight of 408.61 g/mol. Its IUPAC name is 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine
PubChem CID57086836
Molecular FormulaC25H32N2OS
Molecular Weight408.61 g/mol
Exact Mass408.22
IUPAC Name5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine
SMILESCCCCCCSc1cc2c(cc1C#Cc1cncnc1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C25H32N2OS/c1-6-7-8-9-12-29-23-14-22-21(24(2,3)17-25(4,5)28-22)13-20(23)11-10-19-15-26-18-27-16-19/h13-16,18H,6-9,12,17H2,1-5H3
InChIKeyMCTQRZSGVYSFLH-UHFFFAOYSA-N
XLogP6.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid
CID 67789349
ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57071893
ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
CID 57230445
2,2,4,4-tetramethyl-7-octyl-3H-chromen-6-ol
CID 15332912
ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
CID 57204811
ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57120021
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
CID 10137188
[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
CID 23174294
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
CID 23174303

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine (CID 57086836) is 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine is CCCCCCSc1cc2c(cc1C#Cc1cncnc1)C(C)(C)CC(C)(C)O2.
What is the InChIKey of 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine?
The InChIKey is MCTQRZSGVYSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS/c1-6-7-8-9-12-29-23-14-22-21(24(2,3)17-25(4,5)28-22)13-20(23)11-10-19-15-26-18-27-16-19/h13-16,18H,6-9,12,17H2,1-5H3.
What are the key properties of 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine?
5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine has a molecular weight of 408.61 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidine is sourced from PubChem (CID 57086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).