5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate

C36H42Br2N5O7P — CID 157358123

IUPAC5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ncc(Br)cn3)c2)CC1.CCOP(=O)(Cc1cccc(Oc2ncc(Br)cn2)c1)OCC
InChIInChI=1S/C21H24BrN3O3.C15H18BrN2O4P/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)11-16-5-4-6-18(12-16)27-19-23-13-17(22)14-24-19;1-3-20-23(19,21-4-2)11-12-6-5-7-14(8-12)22-15-17-9-13(16)10-18-15/h4-6,11-14H,7-10H2,1-3H3;5-10H,3-4,11H2,1-2H3
InChIKeyBIICQBYDYDQZMC-UHFFFAOYSA-N
MW847.54 g/mol
LogP10.24
Rot. Bonds11

About 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate

5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate (PubChem CID 157358123) has the molecular formula C36H42Br2N5O7P and a molecular weight of 847.54 g/mol. Its IUPAC name is 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate
PubChem CID157358123
Molecular FormulaC36H42Br2N5O7P
Molecular Weight847.54 g/mol
Exact Mass845.12
IUPAC Name5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ncc(Br)cn3)c2)CC1.CCOP(=O)(Cc1cccc(Oc2ncc(Br)cn2)c1)OCC
InChIInChI=1S/C21H24BrN3O3.C15H18BrN2O4P/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)11-16-5-4-6-18(12-16)27-19-23-13-17(22)14-24-19;1-3-20-23(19,21-4-2)11-12-6-5-7-14(8-12)22-15-17-9-13(16)10-18-15/h4-6,11-14H,7-10H2,1-3H3;5-10H,3-4,11H2,1-2H3
InChIKeyBIICQBYDYDQZMC-UHFFFAOYSA-N
XLogP10.24
TPSA135.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.54
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate (CID 157358123) is 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ncc(Br)cn3)c2)CC1.CCOP(=O)(Cc1cccc(Oc2ncc(Br)cn2)c1)OCC.
What is the InChIKey of 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is BIICQBYDYDQZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3.C15H18BrN2O4P/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)11-16-5-4-6-18(12-16)27-19-23-13-17(22)14-24-19;1-3-20-23(19,21-4-2)11-12-6-5-7-14(8-12)22-15-17-9-13(16)10-18-15/h4-6,11-14H,7-10H2,1-3H3;5-10H,3-4,11H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate?
5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 847.54 g/mol, XLogP of 10.24, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(diethoxyphosphorylmethyl)phenoxy]pyrimidine;tert-butyl 4-[[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 157358123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).