methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate

C22H21ClF2N8O7 — CID 175570682

IUPACmethyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)CCl)cc1F.COC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F
InChIInChI=1S/C13H13FN6O4.C9H8ClFN2O3/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);2,4H,3H2,1H3,(H,13,14)
InChIKeySINKBMZPYGOIRQ-UHFFFAOYSA-N
MW582.91 g/mol
LogP0.62
Rot. Bonds7

About methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate

methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate (PubChem CID 175570682) has the molecular formula C22H21ClF2N8O7 and a molecular weight of 582.91 g/mol. Its IUPAC name is methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
PubChem CID175570682
Molecular FormulaC22H21ClF2N8O7
Molecular Weight582.91 g/mol
Exact Mass582.12
IUPAC Namemethyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)CCl)cc1F.COC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F
InChIInChI=1S/C13H13FN6O4.C9H8ClFN2O3/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);2,4H,3H2,1H3,(H,13,14)
InChIKeySINKBMZPYGOIRQ-UHFFFAOYSA-N
XLogP0.62
TPSA234.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-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 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate (CID 175570682) is methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate is COC(=O)c1ncc(NC(=O)CCl)cc1F.COC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F.
What is the InChIKey of methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
The InChIKey is SINKBMZPYGOIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O4.C9H8ClFN2O3/c1-24-12(23)9-7(14)2-5(4-17-9)18-8(21)3-6-10(15)19-13(16)20-11(6)22;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10/h2,4H,3H2,1H3,(H,18,21)(H5,15,16,19,20,22);2,4H,3H2,1H3,(H,13,14).
What are the key properties of methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate?
methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate has a molecular weight of 582.91 g/mol, XLogP of 0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 175570682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).