(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H25N5O — CID 50953502

IUPAC(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(N(C)C)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1C
InChIInChI=1S/C19H25N5O/c1-12-13(2)20-19(22(3)4)21-18(12)23-9-14-8-15(11-23)16-6-5-7-17(25)24(16)10-14/h5-7,14-15H,8-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyLAZQXLLCHTUJFF-GJZGRUSLSA-N
MW339.44 g/mol
LogP1.94
Rot. Bonds2

About (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 50953502) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID50953502
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(N(C)C)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1C
InChIInChI=1S/C19H25N5O/c1-12-13(2)20-19(22(3)4)21-18(12)23-9-14-8-15(11-23)16-6-5-7-17(25)24(16)10-14/h5-7,14-15H,8-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyLAZQXLLCHTUJFF-GJZGRUSLSA-N
XLogP1.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 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

(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50979100
11-(4-methylquinolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155974851
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7258556
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98197711

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 50953502) is (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(N(C)C)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1C.
What is the InChIKey of (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LAZQXLLCHTUJFF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12-13(2)20-19(22(3)4)21-18(12)23-9-14-8-15(11-23)16-6-5-7-17(25)24(16)10-14/h5-7,14-15H,8-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 339.44 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 50953502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).