methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H17FN2O5 — CID 27174436

IUPACmethyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H17FN2O5/c1-11-17(19(24)26-2)18(12-4-3-5-13(21)8-12)22-20(25)23(11)14-6-7-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyOGNRRKVRGZMYBZ-GOSISDBHSA-N
MW384.36 g/mol
LogP3.27
Rot. Bonds3

About methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 27174436) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID27174436
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Namemethyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H17FN2O5/c1-11-17(19(24)26-2)18(12-4-3-5-13(21)8-12)22-20(25)23(11)14-6-7-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyOGNRRKVRGZMYBZ-GOSISDBHSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 25498324
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 39902549
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl (6R)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449148
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
methyl (6R)-6-(3-fluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449360
methyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660134
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 27174436) is methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OGNRRKVRGZMYBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-11-17(19(24)26-2)18(12-4-3-5-13(21)8-12)22-20(25)23(11)14-6-7-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 27174436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).