1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione

C35H42ClN4O5P — CID 134331123

IUPAC1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione
SMILESCCCCCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C35H42ClN4O5P/c1-4-5-9-16-27-23-40(34(42)37-33(27)41)32-25-39(24-31(45-32)26-44-46(36,43)38(2)3)35(28-17-10-6-11-18-28,29-19-12-7-13-20-29)30-21-14-8-15-22-30/h6-8,10-15,17-23,31-32H,4-5,9,16,24-26H2,1-3H3,(H,37,41,42)
InChIKeyQRPWOWMDQUKINQ-UHFFFAOYSA-N
MW665.17 g/mol
LogP6.39
Rot. Bonds13

About 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione

1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione (PubChem CID 134331123) has the molecular formula C35H42ClN4O5P and a molecular weight of 665.17 g/mol. Its IUPAC name is 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione
PubChem CID134331123
Molecular FormulaC35H42ClN4O5P
Molecular Weight665.17 g/mol
Exact Mass664.26
IUPAC Name1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione
SMILESCCCCCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C35H42ClN4O5P/c1-4-5-9-16-27-23-40(34(42)37-33(27)41)32-25-39(24-31(45-32)26-44-46(36,43)38(2)3)35(28-17-10-6-11-18-28,29-19-12-7-13-20-29)30-21-14-8-15-22-30/h6-8,10-15,17-23,31-32H,4-5,9,16,24-26H2,1-3H3,(H,37,41,42)
InChIKeyQRPWOWMDQUKINQ-UHFFFAOYSA-N
XLogP6.39
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione
CID 140892939
1-[(2R,6S)-6-[[[2-aminoethyl(methyl)amino]-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 129029785
1-[(2R)-6-[[(4-aminopiperidin-1-yl)-chlorophosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 126677319
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-[[chloro-(4-morpholin-4-ylpiperidin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 166686307
N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
CID 140892952
1-[(2R,6S)-6-[[chloro-[hexyl(methyl)amino]phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyridine-2,4-dione
CID 142718199
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-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337
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
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-pentylpyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 150719108

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione?
The IUPAC name of 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione (CID 134331123) is 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione?
The canonical SMILES for 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione is CCCCCc1cn(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC(COP(=O)(Cl)N(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione?
The InChIKey is QRPWOWMDQUKINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN4O5P/c1-4-5-9-16-27-23-40(34(42)37-33(27)41)32-25-39(24-31(45-32)26-44-46(36,43)38(2)3)35(28-17-10-6-11-18-28,29-19-12-7-13-20-29)30-21-14-8-15-22-30/h6-8,10-15,17-23,31-32H,4-5,9,16,24-26H2,1-3H3,(H,37,41,42).
What are the key properties of 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione?
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione has a molecular weight of 665.17 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-pentylpyrimidine-2,4-dione is sourced from PubChem (CID 134331123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).