N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide

C16H18F3N5O — CID 122293406

IUPACN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCCNc1cc(NCCNC(=O)c2ccc(F)c(F)c2F)nc(C)n1
InChIInChI=1S/C16H18F3N5O/c1-3-20-12-8-13(24-9(2)23-12)21-6-7-22-16(25)10-4-5-11(17)15(19)14(10)18/h4-5,8H,3,6-7H2,1-2H3,(H,22,25)(H2,20,21,23,24)
InChIKeyNYOBSWLIAFCNPL-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.48
Rot. Bonds7

About N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide (PubChem CID 122293406) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide
PubChem CID122293406
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCCNc1cc(NCCNC(=O)c2ccc(F)c(F)c2F)nc(C)n1
InChIInChI=1S/C16H18F3N5O/c1-3-20-12-8-13(24-9(2)23-12)21-6-7-22-16(25)10-4-5-11(17)15(19)14(10)18/h4-5,8H,3,6-7H2,1-2H3,(H,22,25)(H2,20,21,23,24)
InChIKeyNYOBSWLIAFCNPL-UHFFFAOYSA-N
XLogP2.48
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 121074568
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-difluorobenzamide
CID 122293306
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 121074564
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-iodobenzamide
CID 121074596
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-5-fluoropyridine-3-carboxamide
CID 122293470
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 45497026
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 45497028
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]pentanamide
CID 121074548
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-2,6-difluorobenzamide
CID 56805454
ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574418
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 122320842
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-1-carboxamide
CID 122293394

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide (CID 122293406) is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide is CCNc1cc(NCCNC(=O)c2ccc(F)c(F)c2F)nc(C)n1.
What is the InChIKey of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is NYOBSWLIAFCNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-3-20-12-8-13(24-9(2)23-12)21-6-7-22-16(25)10-4-5-11(17)15(19)14(10)18/h4-5,8H,3,6-7H2,1-2H3,(H,22,25)(H2,20,21,23,24).
What are the key properties of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 353.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 122293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).