N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide

C25H33FN6O — CID 16583845

IUPACN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C25H33FN6O/c1-5-7-8-18(6-2)23(33)31-24(32-25-29-16(3)13-17(4)30-25)27-12-11-19-15-28-22-10-9-20(26)14-21(19)22/h9-10,13-15,18,28H,5-8,11-12H2,1-4H3,(H2,27,29,30,31,32,33)
InChIKeyAJKHJKKYACHBMD-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.06
Rot. Bonds9

About N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide (PubChem CID 16583845) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
PubChem CID16583845
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C25H33FN6O/c1-5-7-8-18(6-2)23(33)31-24(32-25-29-16(3)13-17(4)30-25)27-12-11-19-15-28-22-10-9-20(26)14-21(19)22/h9-10,13-15,18,28H,5-8,11-12H2,1-4H3,(H2,27,29,30,31,32,33)
InChIKeyAJKHJKKYACHBMD-UHFFFAOYSA-N
XLogP5.06
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
CID 27818581
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
(2R)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354497
(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354498
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 4873851
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
CID 16584833
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
CID 17090112
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090088
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
CID 4873857

Frequently Asked Questions

What is the IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide?
The IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide (CID 16583845) is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide.
What is the SMILES notation for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide?
The canonical SMILES for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide is CCCCC(CC)C(=O)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide?
The InChIKey is AJKHJKKYACHBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-5-7-8-18(6-2)23(33)31-24(32-25-29-16(3)13-17(4)30-25)27-12-11-19-15-28-22-10-9-20(26)14-21(19)22/h9-10,13-15,18,28H,5-8,11-12H2,1-4H3,(H2,27,29,30,31,32,33).
What are the key properties of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide?
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide has a molecular weight of 452.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide is sourced from PubChem (CID 16583845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).