6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine

C18H29N5 — CID 22540258

IUPAC6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine
SMILESCC(C)(C)Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1N
InChIInChI=1S/C18H29N5/c1-17(2,3)22-15-14(19)16(21-10-20-15)23-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,4-9,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyCPYPAUSHVZMKHX-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.65
Rot. Bonds3

About 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine

6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine (PubChem CID 22540258) has the molecular formula C18H29N5 and a molecular weight of 315.46 g/mol. Its IUPAC name is 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine
PubChem CID22540258
Molecular FormulaC18H29N5
Molecular Weight315.46 g/mol
Exact Mass315.24
IUPAC Name6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine
SMILESCC(C)(C)Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1N
InChIInChI=1S/C18H29N5/c1-17(2,3)22-15-14(19)16(21-10-20-15)23-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,4-9,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyCPYPAUSHVZMKHX-UHFFFAOYSA-N
XLogP3.65
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine (CID 22540258) is 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine is CC(C)(C)Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1N.
What is the InChIKey of 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine?
The InChIKey is CPYPAUSHVZMKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c1-17(2,3)22-15-14(19)16(21-10-20-15)23-18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,4-9,19H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine?
6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine has a molecular weight of 315.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-adamantyl)-4-N-tert-butylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).