(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide

C23H27FN6O3 — CID 170074350

IUPAC(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
SMILESCCN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2C)c1=O
InChIInChI=1S/C23H27FN6O3/c1-4-28(2)22(32)9-7-5-6-8-21(31)27-18-13-25-15-30(23(18)33)14-20-26-17-12-16(24)10-11-19(17)29(20)3/h7,9-13,15H,4-6,8,14H2,1-3H3,(H,27,31)/b9-7+
InChIKeyLNLLRKVRNJBPBL-VQHVLOKHSA-N
MW454.51 g/mol
LogP2.46
Rot. Bonds9

About (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide

(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide (PubChem CID 170074350) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
PubChem CID170074350
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
SMILESCCN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2C)c1=O
InChIInChI=1S/C23H27FN6O3/c1-4-28(2)22(32)9-7-5-6-8-21(31)27-18-13-25-15-30(23(18)33)14-20-26-17-12-16(24)10-11-19(17)29(20)3/h7,9-13,15H,4-6,8,14H2,1-3H3,(H,27,31)/b9-7+
InChIKeyLNLLRKVRNJBPBL-VQHVLOKHSA-N
XLogP2.46
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
CID 170074449
(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
CID 170074907
[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348571
[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146363802
[(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347597
cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 153402987
ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 170074504
methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146349067
[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347875
(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
CID 153403126
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
CID 170073131
[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348865

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The IUPAC name of (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide (CID 170074350) is (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide.
What is the SMILES notation for (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The canonical SMILES for (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide is CCN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2C)c1=O.
What is the InChIKey of (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
The InChIKey is LNLLRKVRNJBPBL-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-4-28(2)22(32)9-7-5-6-8-21(31)27-18-13-25-15-30(23(18)33)14-20-26-17-12-16(24)10-11-19(17)29(20)3/h7,9-13,15H,4-6,8,14H2,1-3H3,(H,27,31)/b9-7+.
What are the key properties of (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide?
(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide has a molecular weight of 454.51 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide is sourced from PubChem (CID 170074350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).