4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

C30H31F13N2 — CID 176747350

IUPAC4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C30H31F13N2/c31-25(32,26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43)22-44-20(23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(45-22)24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2
InChIKeyVUVSEKOZFZJBSE-UHFFFAOYSA-N
MW666.57 g/mol
LogP9.61
Rot. Bonds7

About 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (PubChem CID 176747350) has the molecular formula C30H31F13N2 and a molecular weight of 666.57 g/mol. Its IUPAC name is 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
PubChem CID176747350
Molecular FormulaC30H31F13N2
Molecular Weight666.57 g/mol
Exact Mass666.23
IUPAC Name4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C30H31F13N2/c31-25(32,26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43)22-44-20(23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(45-22)24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2
InChIKeyVUVSEKOZFZJBSE-UHFFFAOYSA-N
XLogP9.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.57
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The IUPAC name of 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (CID 176747350) is 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.
What is the SMILES notation for 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The canonical SMILES for 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The InChIKey is VUVSEKOZFZJBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F13N2/c31-25(32,26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43)22-44-20(23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(45-22)24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2.
What are the key properties of 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine has a molecular weight of 666.57 g/mol, XLogP of 9.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(1-adamantyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is sourced from PubChem (CID 176747350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).