1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C38H45ClFN6O5P — CID 145269832

IUPAC1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCN(C4CCN(F)CC4)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C38H45ClFN6O5P/c1-29-25-46(37(48)41-36(29)47)35-27-43(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(51-35)28-50-52(39,49)45-23-21-42(22-24-45)33-17-19-44(40)20-18-33/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,41,47,48)
InChIKeyMRUSCZALOHGIFH-UHFFFAOYSA-N
MW751.24 g/mol
LogP5.37
Rot. Bonds10

About 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 145269832) has the molecular formula C38H45ClFN6O5P and a molecular weight of 751.24 g/mol. Its IUPAC name is 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID145269832
Molecular FormulaC38H45ClFN6O5P
Molecular Weight751.24 g/mol
Exact Mass750.29
IUPAC Name1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCN(C4CCN(F)CC4)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C38H45ClFN6O5P/c1-29-25-46(37(48)41-36(29)47)35-27-43(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(51-35)28-50-52(39,49)45-23-21-42(22-24-45)33-17-19-44(40)20-18-33/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,41,47,48)
InChIKeyMRUSCZALOHGIFH-UHFFFAOYSA-N
XLogP5.37
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.24
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126677319
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
CID 159993073
CID 159993073
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
[2-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 166786364
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 145269832) is 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCN(C4CCN(F)CC4)CC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MRUSCZALOHGIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClFN6O5P/c1-29-25-46(37(48)41-36(29)47)35-27-43(38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32)26-34(51-35)28-50-52(39,49)45-23-21-42(22-24-45)33-17-19-44(40)20-18-33/h2-16,25,33-35H,17-24,26-28H2,1H3,(H,41,47,48).
What are the key properties of 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 751.24 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[chloro-[4-(1-fluoropiperidin-4-yl)piperazin-1-yl]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 145269832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).