1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine

C18H30N4O — CID 138050599

IUPAC1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine
SMILESCC(C)(C)c1nccc(N2CCC(NC3CCOCC3)CC2)n1
InChIInChI=1S/C18H30N4O/c1-18(2,3)17-19-9-4-16(21-17)22-10-5-14(6-11-22)20-15-7-12-23-13-8-15/h4,9,14-15,20H,5-8,10-13H2,1-3H3
InChIKeyILWFTTSQRVWESH-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.51
Rot. Bonds3

About 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine

1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 138050599) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine
PubChem CID138050599
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine
SMILESCC(C)(C)c1nccc(N2CCC(NC3CCOCC3)CC2)n1
InChIInChI=1S/C18H30N4O/c1-18(2,3)17-19-9-4-16(21-17)22-10-5-14(6-11-22)20-15-7-12-23-13-8-15/h4,9,14-15,20H,5-8,10-13H2,1-3H3
InChIKeyILWFTTSQRVWESH-UHFFFAOYSA-N
XLogP2.51
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine (CID 138050599) is 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine is CC(C)(C)c1nccc(N2CCC(NC3CCOCC3)CC2)n1.
What is the InChIKey of 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is ILWFTTSQRVWESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-18(2,3)17-19-9-4-16(21-17)22-10-5-14(6-11-22)20-15-7-12-23-13-8-15/h4,9,14-15,20H,5-8,10-13H2,1-3H3.
What are the key properties of 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine?
1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 318.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 138050599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).