CID 57408830

C18H21FeN3O2+2 — CID 57408830

IUPAC—
SMILESCCOC(=O)C1=C(C)NC(N)=NC1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H16N3O2.C5H5.Fe/c1-3-18-12(17)10-8(2)15-13(14)16-11(10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,11H,3H2,1-2H3,(H3,14,15,16);1-5H;/q;;+2
InChIKeyXBFBXVFJYNSJEX-UHFFFAOYSA-N
MW367.23 g/mol
LogP1.53
Rot. Bonds3

About CID 57408830

CID 57408830 (PubChem CID 57408830) has the molecular formula C18H21FeN3O2+2 and a molecular weight of 367.23 g/mol.

Molecular Properties

Compound NameCID 57408830
PubChem CID57408830
Molecular FormulaC18H21FeN3O2+2
Molecular Weight367.23 g/mol
Exact Mass367.10
IUPAC Name—
SMILESCCOC(=O)C1=C(C)NC(N)=NC1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H16N3O2.C5H5.Fe/c1-3-18-12(17)10-8(2)15-13(14)16-11(10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,11H,3H2,1-2H3,(H3,14,15,16);1-5H;/q;;+2
InChIKeyXBFBXVFJYNSJEX-UHFFFAOYSA-N
XLogP1.53
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 57408830 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
ethyl 2-amino-4-(3-chloro-2-hydroxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 164816655
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl 2-amino-6-ethyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 167165962
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl 4-(furan-2-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 146364871
ethyl 4-(furan-2-yl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306525
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 167165880
ethyl 2-amino-4-(3,5-dimethoxyphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 167165844
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258

Frequently Asked Questions

What is the IUPAC name of CID 57408830?
The IUPAC name of CID 57408830 (CID 57408830) is not available.
What is the SMILES notation for CID 57408830?
The canonical SMILES for CID 57408830 is CCOC(=O)C1=C(C)NC(N)=NC1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 57408830?
The InChIKey is XBFBXVFJYNSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O2.C5H5.Fe/c1-3-18-12(17)10-8(2)15-13(14)16-11(10)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,11H,3H2,1-2H3,(H3,14,15,16);1-5H;/q;;+2.
What are the key properties of CID 57408830?
CID 57408830 has a molecular weight of 367.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57408830 is sourced from PubChem (CID 57408830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).