5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione

C16H27N4O6P — CID 140884152

IUPAC5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione
SMILESCc1cn(C2CN(C)C[C@@H](CO[P@](C)(=O)N3CCOCC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N4O6P/c1-12-8-20(16(22)17-15(12)21)14-10-18(2)9-13(26-14)11-25-27(3,23)19-4-6-24-7-5-19/h8,13-14H,4-7,9-11H2,1-3H3,(H,17,21,22)/t13-,14?,27-/m0/s1
InChIKeyBOKJWEKYCRGCIR-SHJMMNSSSA-N
MW402.39 g/mol
LogP-0.15
Rot. Bonds5

About 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione

5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione (PubChem CID 140884152) has the molecular formula C16H27N4O6P and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione
PubChem CID140884152
Molecular FormulaC16H27N4O6P
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione
SMILESCc1cn(C2CN(C)C[C@@H](CO[P@](C)(=O)N3CCOCC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N4O6P/c1-12-8-20(16(22)17-15(12)21)14-10-18(2)9-13(26-14)11-25-27(3,23)19-4-6-24-7-5-19/h8,13-14H,4-7,9-11H2,1-3H3,(H,17,21,22)/t13-,14?,27-/m0/s1
InChIKeyBOKJWEKYCRGCIR-SHJMMNSSSA-N
XLogP-0.15
TPSA106.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[[chloro(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 123489749
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 11223048
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
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-[[[2-(dimethylphosphoryloxymethyl)-6-(6-methylpurin-9-yl)morpholin-4-yl]-methylphosphoryl]oxymethyl]-4-[methyl-[[4-[methyl-[[4-[methyl-[[4-[methyl-[[4-[methyl-[[4-[methyl-[[4-methyl-6-(6-methylpurin-9-yl)morpholin-2-yl]methoxy]phosphoryl]-6-(2-methyl-6-oxo-1H-purin-9-yl)morpholin-2-yl]methoxy]phosphoryl]-6-(2-methyl-6-oxo-1H-purin-9-yl)morpholin-2-yl]methoxy]phosphoryl]-6-(6-methylpurin-9-yl)morpholin-2-yl]methoxy]phosphoryl]-6-(6-methylpurin-9-yl)morpholin-2-yl]methoxy]phosphoryl]-6-(4-methyl-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 157403314
1-[6-[[[2-[[[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 137072289
1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 121342707
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione (CID 140884152) is 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione is Cc1cn(C2CN(C)C[C@@H](CO[P@](C)(=O)N3CCOCC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione?
The InChIKey is BOKJWEKYCRGCIR-SHJMMNSSSA-N. The full InChI is InChI=1S/C16H27N4O6P/c1-12-8-20(16(22)17-15(12)21)14-10-18(2)9-13(26-14)11-25-27(3,23)19-4-6-24-7-5-19/h8,13-14H,4-7,9-11H2,1-3H3,(H,17,21,22)/t13-,14?,27-/m0/s1.
What are the key properties of 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione?
5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione has a molecular weight of 402.39 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(6S)-4-methyl-6-[[methyl(morpholin-4-yl)phosphoryl]oxymethyl]morpholin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140884152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).