5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine

C43H42N6O5 — CID 118711753

IUPAC5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(O[C@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C43H42N6O5/c1-49(2)42-45-28-31(29-46-42)40(53-37-24-20-35(50-3)21-25-37)41(54-38-26-22-36(51-4)23-27-38)39(47-48-44)30-52-43(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-29,39-41H,30H2,1-4H3/t39-,40+,41+/m0/s1
InChIKeyPIYCCIIILSXXIM-NJZAESGASA-N
MW722.85 g/mol
LogP8.82
Rot. Bonds17

About 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine

5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 118711753) has the molecular formula C43H42N6O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID118711753
Molecular FormulaC43H42N6O5
Molecular Weight722.85 g/mol
Exact Mass722.32
IUPAC Name5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(O[C@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C43H42N6O5/c1-49(2)42-45-28-31(29-46-42)40(53-37-24-20-35(50-3)21-25-37)41(54-38-26-22-36(51-4)23-27-38)39(47-48-44)30-52-43(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-29,39-41H,30H2,1-4H3/t39-,40+,41+/m0/s1
InChIKeyPIYCCIIILSXXIM-NJZAESGASA-N
XLogP8.82
TPSA123.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
CID 118711474
(2R,3S,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
CID 118711476
(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
CID 118711479
[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
CID 118711481
[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
CID 118711746
(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
CID 118711475
(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol
CID 118711760
[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate
CID 118711761
5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine
CID 118711751
(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol
CID 118711749
5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine
CID 118711755
5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine
CID 118711757

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine (CID 118711753) is 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine is COc1ccc(O[C@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.
What is the InChIKey of 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is PIYCCIIILSXXIM-NJZAESGASA-N. The full InChI is InChI=1S/C43H42N6O5/c1-49(2)42-45-28-31(29-46-42)40(53-37-24-20-35(50-3)21-25-37)41(54-38-26-22-36(51-4)23-27-38)39(47-48-44)30-52-43(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-29,39-41H,30H2,1-4H3/t39-,40+,41+/m0/s1.
What are the key properties of 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine?
5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 722.85 g/mol, XLogP of 8.82, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-trityloxybutyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 118711753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).