2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

C18H21ClFN5O2 — CID 121075261

IUPAC2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H21ClFN5O2/c1-12-10-16(25-6-8-27-9-7-25)24-18(23-12)22-5-4-21-17(26)14-3-2-13(20)11-15(14)19/h2-3,10-11H,4-9H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyQXJWWXCSHPQCFV-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.26
Rot. Bonds6

About 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 121075261) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID121075261
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H21ClFN5O2/c1-12-10-16(25-6-8-27-9-7-25)24-18(23-12)22-5-4-21-17(26)14-3-2-13(20)11-15(14)19/h2-3,10-11H,4-9H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyQXJWWXCSHPQCFV-UHFFFAOYSA-N
XLogP2.26
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266
2,4-dichloro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 70703179
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
2-chloro-4-fluoro-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491734
2-chloro-4-fluoro-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzamide
CID 91967484
1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075689
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 121075261) is 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is Cc1cc(N2CCOCC2)nc(NCCNC(=O)c2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is QXJWWXCSHPQCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-12-10-16(25-6-8-27-9-7-25)24-18(23-12)22-5-4-21-17(26)14-3-2-13(20)11-15(14)19/h2-3,10-11H,4-9H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 393.85 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 121075261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).