5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C16H22N6O4 — CID 99951880

IUPAC5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1
InChIInChI=1S/C16H22N6O4/c1-20-12(9-23)18-19-14(20)10-4-3-5-22(8-10)13(24)6-11-7-17-16(26)21(2)15(11)25/h7,10,23H,3-6,8-9H2,1-2H3,(H,17,26)/t10-/m0/s1
InChIKeyPUWUBZZDYHYEDG-JTQLQIEISA-N
MW362.39 g/mol
LogP-1.36
Rot. Bonds4

About 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 99951880) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID99951880
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1
InChIInChI=1S/C16H22N6O4/c1-20-12(9-23)18-19-14(20)10-4-3-5-22(8-10)13(24)6-11-7-17-16(26)21(2)15(11)25/h7,10,23H,3-6,8-9H2,1-2H3,(H,17,26)/t10-/m0/s1
InChIKeyPUWUBZZDYHYEDG-JTQLQIEISA-N
XLogP-1.36
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 95208373
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
3-methyl-5-[2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 70758226
4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 118794873
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
3-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethyl]-1H-imidazol-2-one
CID 125176070
1-[4-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126448915
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 99991553
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 125177127
[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 126442602
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
5-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 70734355

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 99951880) is 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(CO)nnc1[C@H]1CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1.
What is the InChIKey of 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is PUWUBZZDYHYEDG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N6O4/c1-20-12(9-23)18-19-14(20)10-4-3-5-22(8-10)13(24)6-11-7-17-16(26)21(2)15(11)25/h7,10,23H,3-6,8-9H2,1-2H3,(H,17,26)/t10-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 362.39 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 99951880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).