methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H16N2O5 — CID 16759615

IUPACmethyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C16H16N2O5/c1-10-13(15(19)21-2)14(12-6-4-8-23-12)17-16(20)18(10)9-11-5-3-7-22-11/h3-8,14H,9H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyUCVYWOAVOQDONY-CQSZACIVSA-N
MW316.31 g/mol
LogP2.59
Rot. Bonds4

About methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 16759615) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID16759615
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C16H16N2O5/c1-10-13(15(19)21-2)14(12-6-4-8-23-12)17-16(20)18(10)9-11-5-3-7-22-11/h3-8,14H,9H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyUCVYWOAVOQDONY-CQSZACIVSA-N
XLogP2.59
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 16759615) is methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1.
What is the InChIKey of methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UCVYWOAVOQDONY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-13(15(19)21-2)14(12-6-4-8-23-12)17-16(20)18(10)9-11-5-3-7-22-11/h3-8,14H,9H2,1-2H3,(H,17,20)/t14-/m1/s1.
What are the key properties of methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(furan-2-yl)-3-(furan-2-ylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).