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

C36H43ClN5O5P — CID 126679137

IUPAC1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCN(C(C)C)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C36H43ClN5O5P/c1-27(2)39-19-21-41(22-20-39)48(37,45)46-26-32-24-40(25-33(47-32)42-23-28(3)34(43)38-35(42)44)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,23,27,32-33H,19-22,24-26H2,1-3H3,(H,38,43,44)
InChIKeyJYAPFNQLIDLTII-UHFFFAOYSA-N
MW692.20 g/mol
LogP5.43
Rot. Bonds10

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

1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 126679137) has the molecular formula C36H43ClN5O5P and a molecular weight of 692.20 g/mol. Its IUPAC name is 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID126679137
Molecular FormulaC36H43ClN5O5P
Molecular Weight692.20 g/mol
Exact Mass691.27
IUPAC Name1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N3CCN(C(C)C)CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C36H43ClN5O5P/c1-27(2)39-19-21-41(22-20-39)48(37,45)46-26-32-24-40(25-33(47-32)42-23-28(3)34(43)38-35(42)44)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,23,27,32-33H,19-22,24-26H2,1-3H3,(H,38,43,44)
InChIKeyJYAPFNQLIDLTII-UHFFFAOYSA-N
XLogP5.43
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
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-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126677319
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)-6-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 166686307
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
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
[2-[[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 166786364

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 126679137) is 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[6-[[chloro-(4-propan-2-ylpiperazin-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(C(C)C)CC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JYAPFNQLIDLTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN5O5P/c1-27(2)39-19-21-41(22-20-39)48(37,45)46-26-32-24-40(25-33(47-32)42-23-28(3)34(43)38-35(42)44)36(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,23,27,32-33H,19-22,24-26H2,1-3H3,(H,38,43,44).
What are the key properties of 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 692.20 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[chloro-(4-propan-2-ylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 126679137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).