(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide

C22H30Br2N4O3 — CID 162318635

IUPAC(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
SMILESBr.Br.CCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C22H28N4O3.2BrH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;;/h9-12,14,16,18,27H,5-8H2,1-4H3;2*1H/t14-,16-,18-;;/m1../s1
InChIKeyLXDCVDQXUGLGDZ-WXGFIQEJSA-N
MW558.32 g/mol
LogP3.95
Rot. Bonds5

About (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide

(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide (PubChem CID 162318635) has the molecular formula C22H30Br2N4O3 and a molecular weight of 558.32 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide.

Molecular Properties

Compound Name(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
PubChem CID162318635
Molecular FormulaC22H30Br2N4O3
Molecular Weight558.32 g/mol
Exact Mass556.07
IUPAC Name(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
SMILESBr.Br.CCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C22H28N4O3.2BrH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;;/h9-12,14,16,18,27H,5-8H2,1-4H3;2*1H/t14-,16-,18-;;/m1../s1
InChIKeyLXDCVDQXUGLGDZ-WXGFIQEJSA-N
XLogP3.95
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide 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,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
5-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyrimidin-2-one;dihydrobromide
CID 162331254
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 67022553
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11518039
9-ethoxy-8-methoxy-6-(6-morpholin-4-yl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11669287
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
CID 11855021
9-ethoxy-8-methoxy-6-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11690635
5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine
CID 87781921
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
CID 67022485
(2R,4aR,10bR)-6-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 67022733
6-(2,6-dimethoxypyrimidin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11654535

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide?
The IUPAC name of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide (CID 162318635) is (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide.
What is the SMILES notation for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide?
The canonical SMILES for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide is Br.Br.CCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.
What is the InChIKey of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide?
The InChIKey is LXDCVDQXUGLGDZ-WXGFIQEJSA-N. The full InChI is InChI=1S/C22H28N4O3.2BrH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;;/h9-12,14,16,18,27H,5-8H2,1-4H3;2*1H/t14-,16-,18-;;/m1../s1.
What are the key properties of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide?
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide has a molecular weight of 558.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide is sourced from PubChem (CID 162318635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).