N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide

C16H20FN5O — CID 50947862

IUPACN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
SMILESCc1nc(NCCNC(=O)c2cccc(F)c2)cc(N(C)C)n1
InChIInChI=1S/C16H20FN5O/c1-11-20-14(10-15(21-11)22(2)3)18-7-8-19-16(23)12-5-4-6-13(17)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyWPABOAXARLATEM-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.83
Rot. Bonds6

About N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide

N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide (PubChem CID 50947862) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
PubChem CID50947862
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
SMILESCc1nc(NCCNC(=O)c2cccc(F)c2)cc(N(C)C)n1
InChIInChI=1S/C16H20FN5O/c1-11-20-14(10-15(21-11)22(2)3)18-7-8-19-16(23)12-5-4-6-13(17)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyWPABOAXARLATEM-UHFFFAOYSA-N
XLogP1.83
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 50748564
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-dimethylbenzamide
CID 50947118
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122293641
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
3-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700196
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 47001063
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4,5-trifluoro-3-methoxybenzamide
CID 122293671
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122293584
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-pentoxybenzamide
CID 122293670
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-methyltriazole-4-carboxamide
CID 122293636

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide (CID 50947862) is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide is Cc1nc(NCCNC(=O)c2cccc(F)c2)cc(N(C)C)n1.
What is the InChIKey of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
The InChIKey is WPABOAXARLATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-11-20-14(10-15(21-11)22(2)3)18-7-8-19-16(23)12-5-4-6-13(17)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H,18,20,21).
What are the key properties of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide?
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide has a molecular weight of 317.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 50947862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).