methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O9 — CID 46873148

IUPACmethyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H24N2O9/c1-8-12(17(26)28-2)13(21-19(27)20-8)9-3-5-10(6-4-9)29-18-16(25)15(24)14(23)11(7-22)30-18/h3-6,11,13-16,18,22-25H,7H2,1-2H3,(H2,20,21,27)/t11-,13?,14-,15-,16-,18-/m1/s1
InChIKeySNSGQUOOHFVNOK-IUDQRHHLSA-N
MW424.41 g/mol
LogP-1.33
Rot. Bonds5

About methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46873148) has the molecular formula C19H24N2O9 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46873148
Molecular FormulaC19H24N2O9
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Namemethyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H24N2O9/c1-8-12(17(26)28-2)13(21-19(27)20-8)9-3-5-10(6-4-9)29-18-16(25)15(24)14(23)11(7-22)30-18/h3-6,11,13-16,18,22-25H,7H2,1-2H3,(H2,20,21,27)/t11-,13?,14-,15-,16-,18-/m1/s1
InChIKeySNSGQUOOHFVNOK-IUDQRHHLSA-N
XLogP-1.33
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
methyl (4S)-4-[4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691661
methyl (4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 697433
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316414
methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1115219

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46873148) is methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SNSGQUOOHFVNOK-IUDQRHHLSA-N. The full InChI is InChI=1S/C19H24N2O9/c1-8-12(17(26)28-2)13(21-19(27)20-8)9-3-5-10(6-4-9)29-18-16(25)15(24)14(23)11(7-22)30-18/h3-6,11,13-16,18,22-25H,7H2,1-2H3,(H2,20,21,27)/t11-,13?,14-,15-,16-,18-/m1/s1.
What are the key properties of methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.41 g/mol, XLogP of -1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46873148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).