5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione

C20H22N4O4 — CID 72892513

IUPAC5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22N4O4/c25-13-3-1-2-12(8-13)15-10-24(16-11-4-6-23(7-5-11)17(15)16)19(27)14-9-21-20(28)22-18(14)26/h1-3,8-9,11,15-17,25H,4-7,10H2,(H2,21,22,26,28)/t15-,16+,17+/m0/s1
InChIKeyWKIJJKAGPDYJFI-GVDBMIGSSA-N
MW382.42 g/mol
LogP0.47
Rot. Bonds2

About 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione

5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 72892513) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID72892513
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22N4O4/c25-13-3-1-2-12(8-13)15-10-24(16-11-4-6-23(7-5-11)17(15)16)19(27)14-9-21-20(28)22-18(14)26/h1-3,8-9,11,15-17,25H,4-7,10H2,(H2,21,22,26,28)/t15-,16+,17+/m0/s1
InChIKeyWKIJJKAGPDYJFI-GVDBMIGSSA-N
XLogP0.47
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (CID 72892513) is 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WKIJJKAGPDYJFI-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-13-3-1-2-12(8-13)15-10-24(16-11-4-6-23(7-5-11)17(15)16)19(27)14-9-21-20(28)22-18(14)26/h1-3,8-9,11,15-17,25H,4-7,10H2,(H2,21,22,26,28)/t15-,16+,17+/m0/s1.
What are the key properties of 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 382.42 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72892513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).