5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C16H25N3O4 — CID 72883756

IUPAC5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCOC[C@]1(O)CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC1(C)C
InChIInChI=1S/C16H25N3O4/c1-11-17-8-12(14(21)18-11)7-13(20)19-6-5-16(22,10-23-4)15(2,3)9-19/h8,22H,5-7,9-10H2,1-4H3,(H,17,18,21)/t16-/m1/s1
InChIKeyZQEOFDPWQRQHSE-MRXNPFEDSA-N
MW323.39 g/mol
LogP0.26
Rot. Bonds4

About 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72883756) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72883756
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCOC[C@]1(O)CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC1(C)C
InChIInChI=1S/C16H25N3O4/c1-11-17-8-12(14(21)18-11)7-13(20)19-6-5-16(22,10-23-4)15(2,3)9-19/h8,22H,5-7,9-10H2,1-4H3,(H,17,18,21)/t16-/m1/s1
InChIKeyZQEOFDPWQRQHSE-MRXNPFEDSA-N
XLogP0.26
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 72883756) is 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is COC[C@]1(O)CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC1(C)C.
What is the InChIKey of 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZQEOFDPWQRQHSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-17-8-12(14(21)18-11)7-13(20)19-6-5-16(22,10-23-4)15(2,3)9-19/h8,22H,5-7,9-10H2,1-4H3,(H,17,18,21)/t16-/m1/s1.
What are the key properties of 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 323.39 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72883756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).