4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate

C40H40Cl2F2N4O8 — CID 159703896

IUPAC4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate
SMILESCOC(=O)C1=C(C)NC(c2ccc(OC)cc2)=NC1c1ccc(Cl)cc1F.COC(=O)CC(C)=O.O=Cc1ccc(Cl)cc1F.[H]/N=C(\N)c1ccc(OC)cc1
InChIInChI=1S/C20H18ClFN2O3.C8H10N2O.C7H4ClFO.C5H8O3/c1-11-17(20(25)27-3)18(15-9-6-13(21)10-16(15)22)24-19(23-11)12-4-7-14(26-2)8-5-12;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-5(4-10)7(9)3-6;1-4(6)3-5(7)8-2/h4-10,18H,1-3H3,(H,23,24);2-5H,1H3,(H3,9,10);1-4H;3H2,1-2H3
InChIKeyMXYVHUIIIPLGAR-UHFFFAOYSA-N
MW813.68 g/mol
LogP7.44
Rot. Bonds9

About 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate

4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate (PubChem CID 159703896) has the molecular formula C40H40Cl2F2N4O8 and a molecular weight of 813.68 g/mol. Its IUPAC name is 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate.

Molecular Properties

Compound Name4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate
PubChem CID159703896
Molecular FormulaC40H40Cl2F2N4O8
Molecular Weight813.68 g/mol
Exact Mass812.22
IUPAC Name4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate
SMILESCOC(=O)C1=C(C)NC(c2ccc(OC)cc2)=NC1c1ccc(Cl)cc1F.COC(=O)CC(C)=O.O=Cc1ccc(Cl)cc1F.[H]/N=C(\N)c1ccc(OC)cc1
InChIInChI=1S/C20H18ClFN2O3.C8H10N2O.C7H4ClFO.C5H8O3/c1-11-17(20(25)27-3)18(15-9-6-13(21)10-16(15)22)24-19(23-11)12-4-7-14(26-2)8-5-12;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-5(4-10)7(9)3-6;1-4(6)3-5(7)8-2/h4-10,18H,1-3H3,(H,23,24);2-5H,1H3,(H3,9,10);1-4H;3H2,1-2H3
InChIKeyMXYVHUIIIPLGAR-UHFFFAOYSA-N
XLogP7.44
TPSA179.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.68
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate?
The IUPAC name of 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate (CID 159703896) is 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate.
What is the SMILES notation for 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate?
The canonical SMILES for 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate is COC(=O)C1=C(C)NC(c2ccc(OC)cc2)=NC1c1ccc(Cl)cc1F.COC(=O)CC(C)=O.O=Cc1ccc(Cl)cc1F.[H]/N=C(\N)c1ccc(OC)cc1.
What is the InChIKey of 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate?
The InChIKey is MXYVHUIIIPLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3.C8H10N2O.C7H4ClFO.C5H8O3/c1-11-17(20(25)27-3)18(15-9-6-13(21)10-16(15)22)24-19(23-11)12-4-7-14(26-2)8-5-12;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-5(4-10)7(9)3-6;1-4(6)3-5(7)8-2/h4-10,18H,1-3H3,(H,23,24);2-5H,1H3,(H3,9,10);1-4H;3H2,1-2H3.
What are the key properties of 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate?
4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate has a molecular weight of 813.68 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluorobenzaldehyde;4-methoxybenzenecarboximidamide;methyl 4-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 3-oxobutanoate is sourced from PubChem (CID 159703896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).