2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine

C18H27N3 — CID 79990271

IUPAC2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine
SMILESCC12CC3CC(C)(C1)CC(c1nccc(CCN)n1)(C3)C2
InChIInChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-6-4-14(21-15)3-5-19/h4,6,13H,3,5,7-12,19H2,1-2H3
InChIKeyFLTLIGSEWASBDH-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine

2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine (PubChem CID 79990271) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine
PubChem CID79990271
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine
SMILESCC12CC3CC(C)(C1)CC(c1nccc(CCN)n1)(C3)C2
InChIInChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-6-4-14(21-15)3-5-19/h4,6,13H,3,5,7-12,19H2,1-2H3
InChIKeyFLTLIGSEWASBDH-UHFFFAOYSA-N
XLogP3.23
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine?
The IUPAC name of 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine (CID 79990271) is 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine?
The canonical SMILES for 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine is CC12CC3CC(C)(C1)CC(c1nccc(CCN)n1)(C3)C2.
What is the InChIKey of 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine?
The InChIKey is FLTLIGSEWASBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15-20-6-4-14(21-15)3-5-19/h4,6,13H,3,5,7-12,19H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine?
2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine has a molecular weight of 285.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1-adamantyl)pyrimidin-4-yl]ethanamine is sourced from PubChem (CID 79990271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).