1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C38H45ClN5O6P — CID 166686307

IUPAC1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N4CCOCC4)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C38H45ClN5O6P/c1-29-25-44(37(46)40-36(29)45)35-27-42(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(50-35)28-49-51(39,47)43-19-17-33(18-20-43)41-21-23-48-24-22-41/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,40,45,46)/t34?,35-,51?/m1/s1
InChIKeyFMYPQIZYCZWGES-QVARHUEPSA-N
MW734.23 g/mol
LogP5.20
Rot. Bonds10

About 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 166686307) has the molecular formula C38H45ClN5O6P and a molecular weight of 734.23 g/mol. Its IUPAC name is 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID166686307
Molecular FormulaC38H45ClN5O6P
Molecular Weight734.23 g/mol
Exact Mass733.28
IUPAC Name1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N4CCOCC4)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C38H45ClN5O6P/c1-29-25-44(37(46)40-36(29)45)35-27-42(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(50-35)28-49-51(39,47)43-19-17-33(18-20-43)41-21-23-48-24-22-41/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,40,45,46)/t34?,35-,51?/m1/s1
InChIKeyFMYPQIZYCZWGES-QVARHUEPSA-N
XLogP5.20
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 166686307) is 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N4CCOCC4)CC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FMYPQIZYCZWGES-QVARHUEPSA-N. The full InChI is InChI=1S/C38H45ClN5O6P/c1-29-25-44(37(46)40-36(29)45)35-27-42(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(50-35)28-49-51(39,47)43-19-17-33(18-20-43)41-21-23-48-24-22-41/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,40,45,46)/t34?,35-,51?/m1/s1.
What are the key properties of 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 734.23 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166686307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).