1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one

C18H29N3O — CID 118546911

IUPAC1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C18H29N3O/c1-13(2)17(22)21-8-6-14(7-9-21)10-15-11-16(18(3,4)5)20-12-19-15/h11-14H,6-10H2,1-5H3
InChIKeyTXOTXNAPMRYROS-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.21
Rot. Bonds3

About 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118546911) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID118546911
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1
InChIInChI=1S/C18H29N3O/c1-13(2)17(22)21-8-6-14(7-9-21)10-15-11-16(18(3,4)5)20-12-19-15/h11-14H,6-10H2,1-5H3
InChIKeyTXOTXNAPMRYROS-UHFFFAOYSA-N
XLogP3.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 118546911) is 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(Cc2cc(C(C)(C)C)ncn2)CC1.
What is the InChIKey of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is TXOTXNAPMRYROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)17(22)21-8-6-14(7-9-21)10-15-11-16(18(3,4)5)20-12-19-15/h11-14H,6-10H2,1-5H3.
What are the key properties of 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-tert-butylpyrimidin-4-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118546911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).