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

C21H24N4O4 — CID 133115190

IUPAC6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C21H24N4O4/c1-29-16-5-3-2-4-13(16)14-11-25(18-12-6-8-24(9-7-12)19(14)18)20(27)15-10-17(26)23-21(28)22-15/h2-5,10,12,14,18-19H,6-9,11H2,1H3,(H2,22,23,26,28)/t14-,18-,19-/m0/s1
InChIKeyBUBULEHBLDUMQW-JVPBZIDWSA-N
MW396.45 g/mol
LogP0.77
Rot. Bonds3

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

6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 133115190) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID133115190
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C21H24N4O4/c1-29-16-5-3-2-4-13(16)14-11-25(18-12-6-8-24(9-7-12)19(14)18)20(27)15-10-17(26)23-21(28)22-15/h2-5,10,12,14,18-19H,6-9,11H2,1H3,(H2,22,23,26,28)/t14-,18-,19-/m0/s1
InChIKeyBUBULEHBLDUMQW-JVPBZIDWSA-N
XLogP0.77
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 56895944
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 56898075
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56907663
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 72887757
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone
CID 72863014
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56870322
(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133117077
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059
(3-fluorophenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72909186

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (CID 133115190) is 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is COc1ccccc1[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H]2C3CCN(CC3)[C@@H]12.
What is the InChIKey of 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BUBULEHBLDUMQW-JVPBZIDWSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-29-16-5-3-2-4-13(16)14-11-25(18-12-6-8-24(9-7-12)19(14)18)20(27)15-10-17(26)23-21(28)22-15/h2-5,10,12,14,18-19H,6-9,11H2,1H3,(H2,22,23,26,28)/t14-,18-,19-/m0/s1.
What are the key properties of 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 396.45 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 133115190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).