N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine

C18H27N3 — CID 62797084

IUPACN-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C18H27N3/c1-12(2)19-9-16-10-20-17(21-11-16)18-6-13-3-14(7-18)5-15(4-13)8-18/h10-15,19H,3-9H2,1-2H3
InChIKeyGTFKPKCYADGETP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.44
Rot. Bonds4

About N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine

N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 62797084) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID62797084
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC NameN-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C18H27N3/c1-12(2)19-9-16-10-20-17(21-11-16)18-6-13-3-14(7-18)5-15(4-13)8-18/h10-15,19H,3-9H2,1-2H3
InChIKeyGTFKPKCYADGETP-UHFFFAOYSA-N
XLogP3.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine (CID 62797084) is N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine is CC(C)NCc1cnc(C23CC4CC(CC(C4)C2)C3)nc1.
What is the InChIKey of N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is GTFKPKCYADGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-12(2)19-9-16-10-20-17(21-11-16)18-6-13-3-14(7-18)5-15(4-13)8-18/h10-15,19H,3-9H2,1-2H3.
What are the key properties of N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 285.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62797084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).