5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine

C22H26F2N4O2 — CID 87781921

IUPAC5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1cnc(N(C)C)nc1
InChIInChI=1S/C22H26F2N4O2/c1-28(2)22-25-10-13(11-26-22)21-16-9-18(29-3)19(30-12-20(23)24)8-15(16)14-6-4-5-7-17(14)27-21/h8-11,14,17,20H,4-7,12H2,1-3H3/t14-,17-/m1/s1
InChIKeyUMQCZVSJOXZYEB-RHSMWYFYSA-N
MW416.47 g/mol
LogP4.07
Rot. Bonds6

About 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine

5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 87781921) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID87781921
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1cnc(N(C)C)nc1
InChIInChI=1S/C22H26F2N4O2/c1-28(2)22-25-10-13(11-26-22)21-16-9-18(29-3)19(30-12-20(23)24)8-15(16)14-6-4-5-7-17(14)27-21/h8-11,14,17,20H,4-7,12H2,1-3H3/t14-,17-/m1/s1
InChIKeyUMQCZVSJOXZYEB-RHSMWYFYSA-N
XLogP4.07
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 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) is 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine is COc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1cnc(N(C)C)nc1.
What is the InChIKey of 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is UMQCZVSJOXZYEB-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-28(2)22-25-10-13(11-26-22)21-16-9-18(29-3)19(30-12-20(23)24)8-15(16)14-6-4-5-7-17(14)27-21/h8-11,14,17,20H,4-7,12H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine?
5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 416.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 87781921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).