ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O7 — CID 7566655

IUPACethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)NC(=O)N[C@@H]1C
InChIInChI=1S/C19H25N3O7/c1-5-27-17(24)14-11(4)20-19(26)21-12(14)9-29-18(25)15(10(2)3)22-16(23)13-7-6-8-28-13/h6-8,10-11,15H,5,9H2,1-4H3,(H,22,23)(H2,20,21,26)/t11-,15+/m1/s1
InChIKeyJNILQZHMDBQRCG-ABAIWWIYSA-N
MW407.42 g/mol
LogP1.10
Rot. Bonds8

About ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7566655) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7566655
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nameethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)NC(=O)N[C@@H]1C
InChIInChI=1S/C19H25N3O7/c1-5-27-17(24)14-11(4)20-19(26)21-12(14)9-29-18(25)15(10(2)3)22-16(23)13-7-6-8-28-13/h6-8,10-11,15H,5,9H2,1-4H3,(H,22,23)(H2,20,21,26)/t11-,15+/m1/s1
InChIKeyJNILQZHMDBQRCG-ABAIWWIYSA-N
XLogP1.10
TPSA135.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41071872
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
ethyl 6-[[2-(furan-2-carbonylamino)acetyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053168
ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46667164
ethyl (4S)-4-methyl-6-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9453872
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7993348
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
cyclohexylmethyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 51491143

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7566655) is ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JNILQZHMDBQRCG-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-5-27-17(24)14-11(4)20-19(26)21-12(14)9-29-18(25)15(10(2)3)22-16(23)13-7-6-8-28-13/h6-8,10-11,15H,5,9H2,1-4H3,(H,22,23)(H2,20,21,26)/t11-,15+/m1/s1.
What are the key properties of ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7566655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).