ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C19H18ClN3O5S — CID 3980321

IUPACethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C19H18ClN3O5S/c1-4-27-18(24)16-10(2)21-19(29-3)22-17(16)15-8-7-14(28-15)12-9-11(23(25)26)5-6-13(12)20/h5-9,17H,4H2,1-3H3,(H,21,22)
InChIKeyOAVDLWDYUBLTLQ-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.71
Rot. Bonds5

About ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 3980321) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID3980321
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Nameethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C19H18ClN3O5S/c1-4-27-18(24)16-10(2)21-19(29-3)22-17(16)15-8-7-14(28-15)12-9-11(23(25)26)5-6-13(12)20/h5-9,17H,4H2,1-3H3,(H,21,22)
InChIKeyOAVDLWDYUBLTLQ-UHFFFAOYSA-N
XLogP4.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(furan-2-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 146364871
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 4614721
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
ethyl 6-(acetyloxymethyl)-2-methylsulfanyl-4-(2-methylsulfanyl-5-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10320966
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254290
ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3107254
ethyl (4R)-4-[5-(2-chlorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1401367
ethyl (2Z,5S)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98135334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 3980321) is ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OAVDLWDYUBLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-4-27-18(24)16-10(2)21-19(29-3)22-17(16)15-8-7-14(28-15)12-9-11(23(25)26)5-6-13(12)20/h5-9,17H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 435.89 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3980321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).