1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C34H39ClN5O5P — CID 126677319

IUPAC1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H39ClN5O5P/c1-25-21-40(33(42)37-32(25)41)31-23-38(22-30(45-31)24-44-46(35,43)39-19-17-29(36)18-20-39)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21,29-31H,17-20,22-24,36H2,1H3,(H,37,41,42)/t30?,31-,46?/m1/s1
InChIKeyZCXNCMKFJRNJGF-GAFNMLMBSA-N
MW664.14 g/mol
LogP4.82
Rot. Bonds9

About 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 126677319) has the molecular formula C34H39ClN5O5P and a molecular weight of 664.14 g/mol. Its IUPAC name is 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID126677319
Molecular FormulaC34H39ClN5O5P
Molecular Weight664.14 g/mol
Exact Mass663.24
IUPAC Name1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H39ClN5O5P/c1-25-21-40(33(42)37-32(25)41)31-23-38(22-30(45-31)24-44-46(35,43)39-19-17-29(36)18-20-39)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21,29-31H,17-20,22-24,36H2,1H3,(H,37,41,42)/t30?,31-,46?/m1/s1
InChIKeyZCXNCMKFJRNJGF-GAFNMLMBSA-N
XLogP4.82
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.14
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 166686307
1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126679137
1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 145269832
1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 129029785
chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid
CID 155074764
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione
CID 134331123
1-[6-[[chloro(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 123489749
1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione
CID 140892939
[2-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 166786364
4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate
CID 174213903
N-[3-[[chloro-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]phosphanyl]-methylamino]propyl]-2,2,2-trifluoro-N-methylacetamide
CID 129029096
CID 159993073
CID 159993073

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 126677319) is 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCC(N)CC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZCXNCMKFJRNJGF-GAFNMLMBSA-N. The full InChI is InChI=1S/C34H39ClN5O5P/c1-25-21-40(33(42)37-32(25)41)31-23-38(22-30(45-31)24-44-46(35,43)39-19-17-29(36)18-20-39)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21,29-31H,17-20,22-24,36H2,1H3,(H,37,41,42)/t30?,31-,46?/m1/s1.
What are the key properties of 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 664.14 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 126677319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).