5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C22H22ClFN6O5 — CID 141427259

IUPAC5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIInChI=1S/C22H22ClFN6O5/c1-33-19-9-13(29-5-7-35-8-6-29)3-4-16(19)26-21-14(23)12-25-22(28-21)27-17-11-18(30(31)32)15(24)10-20(17)34-2/h3-4,9-12H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyFMKWGESLYNJXMH-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.52
Rot. Bonds8

About 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 141427259) has the molecular formula C22H22ClFN6O5 and a molecular weight of 504.91 g/mol. Its IUPAC name is 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID141427259
Molecular FormulaC22H22ClFN6O5
Molecular Weight504.91 g/mol
Exact Mass504.13
IUPAC Name5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIInChI=1S/C22H22ClFN6O5/c1-33-19-9-13(29-5-7-35-8-6-29)3-4-16(19)26-21-14(23)12-25-22(28-21)27-17-11-18(30(31)32)15(24)10-20(17)34-2/h3-4,9-12H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyFMKWGESLYNJXMH-UHFFFAOYSA-N
XLogP4.52
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 141427259) is 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1.
What is the InChIKey of 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FMKWGESLYNJXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O5/c1-33-19-9-13(29-5-7-35-8-6-29)3-4-16(19)26-21-14(23)12-25-22(28-21)27-17-11-18(30(31)32)15(24)10-20(17)34-2/h3-4,9-12H,5-8H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 504.91 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141427259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).