2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H27N5O4 — CID 70731155

IUPAC2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CC(=O)N3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)nc2n1
InChIInChI=1S/C19H27N5O4/c1-12-11-23(6-5-19(12,27)14-3-7-28-8-4-14)16(25)10-15-21-18-20-13(2)9-17(26)24(18)22-15/h9,12,14,27H,3-8,10-11H2,1-2H3,(H,20,21,22)/t12-,19+/m1/s1
InChIKeyTYIUXYNDWXUWTQ-BLVKFPJESA-N
MW389.46 g/mol
LogP0.29
Rot. Bonds3

About 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70731155) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70731155
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CC(=O)N3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)nc2n1
InChIInChI=1S/C19H27N5O4/c1-12-11-23(6-5-19(12,27)14-3-7-28-8-4-14)16(25)10-15-21-18-20-13(2)9-17(26)24(18)22-15/h9,12,14,27H,3-8,10-11H2,1-2H3,(H,20,21,22)/t12-,19+/m1/s1
InChIKeyTYIUXYNDWXUWTQ-BLVKFPJESA-N
XLogP0.29
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70731155) is 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CC(=O)N3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)nc2n1.
What is the InChIKey of 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is TYIUXYNDWXUWTQ-BLVKFPJESA-N. The full InChI is InChI=1S/C19H27N5O4/c1-12-11-23(6-5-19(12,27)14-3-7-28-8-4-14)16(25)10-15-21-18-20-13(2)9-17(26)24(18)22-15/h9,12,14,27H,3-8,10-11H2,1-2H3,(H,20,21,22)/t12-,19+/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.46 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).