3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

C21H22FN5O2 — CID 121075077

IUPAC3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-14-12-19(26-17-6-8-18(29-2)9-7-17)27-21(25-14)24-11-10-23-20(28)15-4-3-5-16(22)13-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeyILENAZWOYULLHX-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.52
Rot. Bonds8

About 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 121075077) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID121075077
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-14-12-19(26-17-6-8-18(29-2)9-7-17)27-21(25-14)24-11-10-23-20(28)15-4-3-5-16(22)13-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeyILENAZWOYULLHX-UHFFFAOYSA-N
XLogP3.52
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide
CID 122294740
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122294604
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (CID 121075077) is 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cccc(F)c3)n2)cc1.
What is the InChIKey of 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is ILENAZWOYULLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-14-12-19(26-17-6-8-18(29-2)9-7-17)27-21(25-14)24-11-10-23-20(28)15-4-3-5-16(22)13-15/h3-9,12-13H,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 395.44 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 121075077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).