1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione

C14H19N5O3 — CID 110146331

IUPAC1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CN(Cc2ncc[nH]2)CC[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O3/c1-14(22)9-18(8-11-15-4-5-16-11)6-2-10(14)19-7-3-12(20)17-13(19)21/h3-5,7,10,22H,2,6,8-9H2,1H3,(H,15,16)(H,17,20,21)/t10-,14-/m1/s1
InChIKeyZTWJREDBQFSQTB-QMTHXVAHSA-N
MW305.34 g/mol
LogP-0.54
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione

1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione (PubChem CID 110146331) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione
PubChem CID110146331
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CN(Cc2ncc[nH]2)CC[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O3/c1-14(22)9-18(8-11-15-4-5-16-11)6-2-10(14)19-7-3-12(20)17-13(19)21/h3-5,7,10,22H,2,6,8-9H2,1H3,(H,15,16)(H,17,20,21)/t10-,14-/m1/s1
InChIKeyZTWJREDBQFSQTB-QMTHXVAHSA-N
XLogP-0.54
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione (CID 110146331) is 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione is C[C@@]1(O)CN(Cc2ncc[nH]2)CC[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione?
The InChIKey is ZTWJREDBQFSQTB-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-14(22)9-18(8-11-15-4-5-16-11)6-2-10(14)19-7-3-12(20)17-13(19)21/h3-5,7,10,22H,2,6,8-9H2,1H3,(H,15,16)(H,17,20,21)/t10-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione?
1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione has a molecular weight of 305.34 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110146331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).