[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide

C65H67N9O19 — CID 161365836

IUPAC[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide
SMILESC.Cc1cn(C2OCC(C)C(OC(=O)c3ccccc3)C2O)c(=O)nc1NC(=O)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2O)c(=O)n1)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C25H25N3O6.C23H21N3O7.C16H17N3O6.CH4/c1-15-13-28(25(32)27-21(15)26-22(30)17-9-5-3-6-10-17)23-19(29)20(16(2)14-33-23)34-24(31)18-11-7-4-8-12-18;27-16-13-32-21(19(18(16)28)33-22(30)15-9-5-2-6-10-15)26-12-11-17(25-23(26)31)24-20(29)14-7-3-1-4-8-14;20-10-8-25-15(13(22)12(10)21)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9;/h3-13,16,19-20,23,29H,14H2,1-2H3,(H,26,27,30,32);1-12,16,18-19,21,27-28H,13H2,(H,24,25,29,31);1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24);1H4
InChIKeyVPUKFSGTCHDGMS-UHFFFAOYSA-N
MW1278.29 g/mol
LogP3.27
Rot. Bonds13

About [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide

[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide (PubChem CID 161365836) has the molecular formula C65H67N9O19 and a molecular weight of 1278.29 g/mol. Its IUPAC name is [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide
PubChem CID161365836
Molecular FormulaC65H67N9O19
Molecular Weight1278.29 g/mol
Exact Mass1277.46
IUPAC Name[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide
SMILESC.Cc1cn(C2OCC(C)C(OC(=O)c3ccccc3)C2O)c(=O)nc1NC(=O)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2O)c(=O)n1)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C25H25N3O6.C23H21N3O7.C16H17N3O6.CH4/c1-15-13-28(25(32)27-21(15)26-22(30)17-9-5-3-6-10-17)23-19(29)20(16(2)14-33-23)34-24(31)18-11-7-4-8-12-18;27-16-13-32-21(19(18(16)28)33-22(30)15-9-5-2-6-10-15)26-12-11-17(25-23(26)31)24-20(29)14-7-3-1-4-8-14;20-10-8-25-15(13(22)12(10)21)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9;/h3-13,16,19-20,23,29H,14H2,1-2H3,(H,26,27,30,32);1-12,16,18-19,21,27-28H,13H2,(H,24,25,29,31);1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24);1H4
InChIKeyVPUKFSGTCHDGMS-UHFFFAOYSA-N
XLogP3.27
TPSA393.64 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.29
LogP ≤ 53.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342
N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 98067194
N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 53342627
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 52916449
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
CID 132503492
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
CID 163296258
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide?
The IUPAC name of [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide (CID 161365836) is [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide.
What is the SMILES notation for [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide?
The canonical SMILES for [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide is C.Cc1cn(C2OCC(C)C(OC(=O)c3ccccc3)C2O)c(=O)nc1NC(=O)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2O)c(=O)n1)c1ccccc1.O=C(Nc1ccn(C2OCC(O)C(O)C2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1.
What is the InChIKey of [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide?
The InChIKey is VPUKFSGTCHDGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6.C23H21N3O7.C16H17N3O6.CH4/c1-15-13-28(25(32)27-21(15)26-22(30)17-9-5-3-6-10-17)23-19(29)20(16(2)14-33-23)34-24(31)18-11-7-4-8-12-18;27-16-13-32-21(19(18(16)28)33-22(30)15-9-5-2-6-10-15)26-12-11-17(25-23(26)31)24-20(29)14-7-3-1-4-8-14;20-10-8-25-15(13(22)12(10)21)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9;/h3-13,16,19-20,23,29H,14H2,1-2H3,(H,26,27,30,32);1-12,16,18-19,21,27-28H,13H2,(H,24,25,29,31);1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24);1H4.
What are the key properties of [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide?
[2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide has a molecular weight of 1278.29 g/mol, XLogP of 3.27, 13 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-5-methyloxan-4-yl] benzoate;[2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[2-oxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 161365836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).