1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione

C15H21N5O3 — CID 110146438

IUPAC1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
SMILESCn1cncc1CN1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)C1
InChIInChI=1S/C15H21N5O3/c1-15(23)9-19(8-11-7-16-10-18(11)2)5-3-12(15)20-6-4-13(21)17-14(20)22/h4,6-7,10,12,23H,3,5,8-9H2,1-2H3,(H,17,21,22)/t12-,15-/m1/s1
InChIKeyXICQYQXUINTIKS-IUODEOHRSA-N
MW319.37 g/mol
LogP-0.53
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione

1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione (PubChem CID 110146438) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
PubChem CID110146438
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
SMILESCn1cncc1CN1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)C1
InChIInChI=1S/C15H21N5O3/c1-15(23)9-19(8-11-7-16-10-18(11)2)5-3-12(15)20-6-4-13(21)17-14(20)22/h4,6-7,10,12,23H,3,5,8-9H2,1-2H3,(H,17,21,22)/t12-,15-/m1/s1
InChIKeyXICQYQXUINTIKS-IUODEOHRSA-N
XLogP-0.53
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione (CID 110146438) is 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione is Cn1cncc1CN1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione?
The InChIKey is XICQYQXUINTIKS-IUODEOHRSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-15(23)9-19(8-11-7-16-10-18(11)2)5-3-12(15)20-6-4-13(21)17-14(20)22/h4,6-7,10,12,23H,3,5,8-9H2,1-2H3,(H,17,21,22)/t12-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione?
1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione has a molecular weight of 319.37 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110146438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).