sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride

C40H42Br2ClF2N6NaO8 — CID 158863199

IUPACsodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride
SMILESCC(=O)[O-].CCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Br.CCOC(=O)CC(C)=O.NC(=[NH2+])c1ncccc1F.O=Cc1ccccc1Br.[Cl-].[Na+]
InChIInChI=1S/C19H17BrFN3O2.C7H5BrO.C6H6FN3.C6H10O3.C2H4O2.ClH.Na/c1-3-26-19(25)15-11(2)23-18(17-14(21)9-6-10-22-17)24-16(15)12-7-4-5-8-13(12)20;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-10-5(4)6(8)9;1-3-9-6(8)4-5(2)7;1-2(3)4;;/h4-10,16H,3H2,1-2H3,(H,23,24);1-5H;1-3H,(H3,8,9);3-4H2,1-2H3;1H3,(H,3,4);1H;/q;;;;;;+1/p-1
InChIKeyDJBMECRTBNOXFK-UHFFFAOYSA-M
MW991.06 g/mol
LogP-1.85
Rot. Bonds9

About sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride

sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride (PubChem CID 158863199) has the molecular formula C40H42Br2ClF2N6NaO8 and a molecular weight of 991.06 g/mol. Its IUPAC name is sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride.

Molecular Properties

Compound Namesodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride
PubChem CID158863199
Molecular FormulaC40H42Br2ClF2N6NaO8
Molecular Weight991.06 g/mol
Exact Mass988.10
IUPAC Namesodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride
SMILESCC(=O)[O-].CCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Br.CCOC(=O)CC(C)=O.NC(=[NH2+])c1ncccc1F.O=Cc1ccccc1Br.[Cl-].[Na+]
InChIInChI=1S/C19H17BrFN3O2.C7H5BrO.C6H6FN3.C6H10O3.C2H4O2.ClH.Na/c1-3-26-19(25)15-11(2)23-18(17-14(21)9-6-10-22-17)24-16(15)12-7-4-5-8-13(12)20;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-10-5(4)6(8)9;1-3-9-6(8)4-5(2)7;1-2(3)4;;/h4-10,16H,3H2,1-2H3,(H,23,24);1-5H;1-3H,(H3,8,9);3-4H2,1-2H3;1H3,(H,3,4);1H;/q;;;;;;+1/p-1
InChIKeyDJBMECRTBNOXFK-UHFFFAOYSA-M
XLogP-1.85
TPSA228.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.06
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride?
The IUPAC name of sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride (CID 158863199) is sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride.
What is the SMILES notation for sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride?
The canonical SMILES for sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride is CC(=O)[O-].CCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Br.CCOC(=O)CC(C)=O.NC(=[NH2+])c1ncccc1F.O=Cc1ccccc1Br.[Cl-].[Na+].
What is the InChIKey of sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride?
The InChIKey is DJBMECRTBNOXFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17BrFN3O2.C7H5BrO.C6H6FN3.C6H10O3.C2H4O2.ClH.Na/c1-3-26-19(25)15-11(2)23-18(17-14(21)9-6-10-22-17)24-16(15)12-7-4-5-8-13(12)20;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-10-5(4)6(8)9;1-3-9-6(8)4-5(2)7;1-2(3)4;;/h4-10,16H,3H2,1-2H3,(H,23,24);1-5H;1-3H,(H3,8,9);3-4H2,1-2H3;1H3,(H,3,4);1H;/q;;;;;;+1/p-1.
What are the key properties of sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride?
sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride has a molecular weight of 991.06 g/mol, XLogP of -1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[amino-(3-fluoro-2-pyridinyl)methylidene]azanium;2-bromobenzaldehyde;ethyl 4-(2-bromophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-oxobutanoate;acetate;chloride is sourced from PubChem (CID 158863199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).