methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C18H14ClFN4O4 — CID 20626213

IUPACmethyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClFN4O4/c1-9-14(18(25)28-2)15(10-5-6-11(19)13(8-10)24(26)27)23-17(22-9)16-12(20)4-3-7-21-16/h3-8,15H,1-2H3,(H,22,23)
InChIKeyMLZAMOKGZBYJQL-UHFFFAOYSA-N
MW404.79 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20626213) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID20626213
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Namemethyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClFN4O4/c1-9-14(18(25)28-2)15(10-5-6-11(19)13(8-10)24(26)27)23-17(22-9)16-12(20)4-3-7-21-16/h3-8,15H,1-2H3,(H,22,23)
InChIKeyMLZAMOKGZBYJQL-UHFFFAOYSA-N
XLogP3.32
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 20626213) is methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MLZAMOKGZBYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c1-9-14(18(25)28-2)15(10-5-6-11(19)13(8-10)24(26)27)23-17(22-9)16-12(20)4-3-7-21-16/h3-8,15H,1-2H3,(H,22,23).
What are the key properties of methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 404.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-nitrophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20626213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).