2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole

C25H34N4S — CID 19979815

IUPAC2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCCc1cnc(-c2ccc(-c3nnc(CCCCCC)s3)cc2)nc1
InChIInChI=1S/C25H34N4S/c1-3-5-7-9-10-12-20-18-26-24(27-19-20)21-14-16-22(17-15-21)25-29-28-23(30-25)13-11-8-6-4-2/h14-19H,3-13H2,1-2H3
InChIKeyOGTZJKNOOAKIOQ-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.30
Rot. Bonds13

About 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole

2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole (PubChem CID 19979815) has the molecular formula C25H34N4S and a molecular weight of 422.64 g/mol. Its IUPAC name is 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
PubChem CID19979815
Molecular FormulaC25H34N4S
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCCc1cnc(-c2ccc(-c3nnc(CCCCCC)s3)cc2)nc1
InChIInChI=1S/C25H34N4S/c1-3-5-7-9-10-12-20-18-26-24(27-19-20)21-14-16-22(17-15-21)25-29-28-23(30-25)13-11-8-6-4-2/h14-19H,3-13H2,1-2H3
InChIKeyOGTZJKNOOAKIOQ-UHFFFAOYSA-N
XLogP7.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole (CID 19979815) is 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole is CCCCCCCc1cnc(-c2ccc(-c3nnc(CCCCCC)s3)cc2)nc1.
What is the InChIKey of 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole?
The InChIKey is OGTZJKNOOAKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4S/c1-3-5-7-9-10-12-20-18-26-24(27-19-20)21-14-16-22(17-15-21)25-29-28-23(30-25)13-11-8-6-4-2/h14-19H,3-13H2,1-2H3.
What are the key properties of 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole?
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole has a molecular weight of 422.64 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole is sourced from PubChem (CID 19979815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).