2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C16H21N3O3 — CID 56914899

IUPAC2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CC[C@H](CO)[C@@H](O)C3)nc2c1
InChIInChI=1S/C16H21N3O3/c1-11-2-5-19-15(6-11)17-13(7-16(19)22)8-18-4-3-12(10-20)14(21)9-18/h2,5-7,12,14,20-21H,3-4,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyXNSCDLRBDOSQDF-OCCSQVGLSA-N
MW303.36 g/mol
LogP0.18
Rot. Bonds3

About 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 56914899) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID56914899
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CC[C@H](CO)[C@@H](O)C3)nc2c1
InChIInChI=1S/C16H21N3O3/c1-11-2-5-19-15(6-11)17-13(7-16(19)22)8-18-4-3-12(10-20)14(21)9-18/h2,5-7,12,14,20-21H,3-4,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyXNSCDLRBDOSQDF-OCCSQVGLSA-N
XLogP0.18
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 56914899) is 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CN3CC[C@H](CO)[C@@H](O)C3)nc2c1.
What is the InChIKey of 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XNSCDLRBDOSQDF-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-2-5-19-15(6-11)17-13(7-16(19)22)8-18-4-3-12(10-20)14(21)9-18/h2,5-7,12,14,20-21H,3-4,8-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 303.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 56914899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).