ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

C17H15N3O4 — CID 135906188

IUPACethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1
InChIInChI=1S/C17H15N3O4/c1-2-23-16(22)13-14(12-8-5-9-24-12)20-11-7-4-3-6-10(11)18-17(20)19-15(13)21/h3-9,13-14H,2H2,1H3,(H,18,19,21)/t13-,14-/m0/s1
InChIKeyBNSCNQIFPASVPD-KBPBESRZSA-N
MW325.32 g/mol
LogP2.35
Rot. Bonds3

About ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135906188) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135906188
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Nameethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1
InChIInChI=1S/C17H15N3O4/c1-2-23-16(22)13-14(12-8-5-9-24-12)20-11-7-4-3-6-10(11)18-17(20)19-15(13)21/h3-9,13-14H,2H2,1H3,(H,18,19,21)/t13-,14-/m0/s1
InChIKeyBNSCNQIFPASVPD-KBPBESRZSA-N
XLogP2.35
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062
ethyl (3S,4S)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
ethyl (3R,4R)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823835
ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823869
ethyl (3R,4R)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823867
ethyl (3R,4R)-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895894
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823845
ethyl (3R,4R)-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895902
ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895861

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135906188) is ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1.
What is the InChIKey of ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is BNSCNQIFPASVPD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-23-16(22)13-14(12-8-5-9-24-12)20-11-7-4-3-6-10(11)18-17(20)19-15(13)21/h3-9,13-14H,2H2,1H3,(H,18,19,21)/t13-,14-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).