ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17ClN4O5 — CID 35115305

IUPACethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3ccc(Cl)cc3c2=O)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C20H17ClN4O5/c1-2-29-19(27)16-14(23-20(28)24-17(16)15-4-3-7-30-15)9-25-10-22-13-6-5-11(21)8-12(13)18(25)26/h3-8,10,17H,2,9H2,1H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyQUYSDOCEMUOGKH-QGZVFWFLSA-N
MW428.83 g/mol
LogP2.51
Rot. Bonds5

About ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 35115305) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID35115305
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Nameethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3ccc(Cl)cc3c2=O)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C20H17ClN4O5/c1-2-29-19(27)16-14(23-20(28)24-17(16)15-4-3-7-30-15)9-25-10-22-13-6-5-11(21)8-12(13)18(25)26/h3-8,10,17H,2,9H2,1H3,(H2,23,24,28)/t17-/m1/s1
InChIKeyQUYSDOCEMUOGKH-QGZVFWFLSA-N
XLogP2.51
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R)-6-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38916551
ethyl 4-(furan-2-yl)-2-oxo-6-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608802
ethyl 6-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42892906
ethyl 2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42894786
ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl 4-(furan-2-yl)-6-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606307
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55357129
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 35115305) is ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cnc3ccc(Cl)cc3c2=O)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QUYSDOCEMUOGKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-2-29-19(27)16-14(23-20(28)24-17(16)15-4-3-7-30-15)9-25-10-22-13-6-5-11(21)8-12(13)18(25)26/h3-8,10,17H,2,9H2,1H3,(H2,23,24,28)/t17-/m1/s1.
What are the key properties of ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.83 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 35115305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).