methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H14ClN5O5 — CID 2978023

IUPACmethyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H14ClN5O5/c1-9-15(17(25)28-2)16(23-18(22-9)20-8-21-23)14-6-5-13(29-14)11-4-3-10(24(26)27)7-12(11)19/h3-8,16H,1-2H3,(H,20,21,22)
InChIKeyCYYIEQNLBNLHEV-UHFFFAOYSA-N
MW415.79 g/mol
LogP3.56
Rot. Bonds4

About methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2978023) has the molecular formula C18H14ClN5O5 and a molecular weight of 415.79 g/mol. Its IUPAC name is methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2978023
Molecular FormulaC18H14ClN5O5
Molecular Weight415.79 g/mol
Exact Mass415.07
IUPAC Namemethyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H14ClN5O5/c1-9-15(17(25)28-2)16(23-18(22-9)20-8-21-23)14-6-5-13(29-14)11-4-3-10(24(26)27)7-12(11)19/h3-8,16H,1-2H3,(H,20,21,22)
InChIKeyCYYIEQNLBNLHEV-UHFFFAOYSA-N
XLogP3.56
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (7R)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135910796
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
methyl (7R)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135744345
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
(7R)-N-(4-chlorophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135783694
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
methyl 5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5214992
ethyl (7R)-7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194656
ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4525971
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696209

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2978023) is methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CYYIEQNLBNLHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5/c1-9-15(17(25)28-2)16(23-18(22-9)20-8-21-23)14-6-5-13(29-14)11-4-3-10(24(26)27)7-12(11)19/h3-8,16H,1-2H3,(H,20,21,22).
What are the key properties of methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 415.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2978023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).