2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine

C52H79N5 — CID 171722685

IUPAC2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine
SMILESc1c(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc1N(C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H79N5/c1-4-10-44(11-5-1)55(50-26-35-16-36(27-50)18-37(17-35)28-50)47-25-48(56(45-12-6-2-7-13-45)51-29-38-19-39(30-51)21-40(20-38)31-51)54-49(53-47)57(46-14-8-3-9-15-46)52-32-41-22-42(33-52)24-43(23-41)34-52/h25,35-46H,1-24,26-34H2
InChIKeyXSRGYJNOGNWLKM-UHFFFAOYSA-N
MW774.24 g/mol
LogP12.80
Rot. Bonds9

About 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine

2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine (PubChem CID 171722685) has the molecular formula C52H79N5 and a molecular weight of 774.24 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine
PubChem CID171722685
Molecular FormulaC52H79N5
Molecular Weight774.24 g/mol
Exact Mass773.63
IUPAC Name2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine
SMILESc1c(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc1N(C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H79N5/c1-4-10-44(11-5-1)55(50-26-35-16-36(27-50)18-37(17-35)28-50)47-25-48(56(45-12-6-2-7-13-45)51-29-38-19-39(30-51)21-40(20-38)31-51)54-49(53-47)57(46-14-8-3-9-15-46)52-32-41-22-42(33-52)24-43(23-41)34-52/h25,35-46H,1-24,26-34H2
InChIKeyXSRGYJNOGNWLKM-UHFFFAOYSA-N
XLogP12.80
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.24
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine (CID 171722685) is 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine is c1c(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc(N(C2CCCCC2)C23CC4CC(CC(C4)C2)C3)nc1N(C1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine?
The InChIKey is XSRGYJNOGNWLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79N5/c1-4-10-44(11-5-1)55(50-26-35-16-36(27-50)18-37(17-35)28-50)47-25-48(56(45-12-6-2-7-13-45)51-29-38-19-39(30-51)21-40(20-38)31-51)54-49(53-47)57(46-14-8-3-9-15-46)52-32-41-22-42(33-52)24-43(23-41)34-52/h25,35-46H,1-24,26-34H2.
What are the key properties of 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine?
2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine has a molecular weight of 774.24 g/mol, XLogP of 12.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 171722685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).