6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide

C17H28N4O2 — CID 99970992

IUPAC6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCC[C@H](CN(C)C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)14-9-13(18-16(23)19-14)15(22)21(5)11-12-7-6-8-20(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,19,23)/t12-/m0/s1
InChIKeySOKQAPAHEQJJFX-LBPRGKRZSA-N
MW320.44 g/mol
LogP1.48
Rot. Bonds3

About 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide

6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 99970992) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID99970992
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCN1CCC[C@H](CN(C)C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)14-9-13(18-16(23)19-14)15(22)21(5)11-12-7-6-8-20(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,19,23)/t12-/m0/s1
InChIKeySOKQAPAHEQJJFX-LBPRGKRZSA-N
XLogP1.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide (CID 99970992) is 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide is CN1CCC[C@H](CN(C)C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1.
What is the InChIKey of 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is SOKQAPAHEQJJFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)14-9-13(18-16(23)19-14)15(22)21(5)11-12-7-6-8-20(4)10-12/h9,12H,6-8,10-11H2,1-5H3,(H,18,19,23)/t12-/m0/s1.
What are the key properties of 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 99970992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).