(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide

C25H31FN6O3 — CID 170074449

IUPAC(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)Cn1c(Cn2cncc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)nc2cc(F)ccc21
InChIInChI=1S/C25H31FN6O3/c1-17(2)14-32-21-11-10-18(26)12-19(21)28-22(32)15-31-16-27-13-20(25(31)35)29-23(33)8-6-5-7-9-24(34)30(3)4/h7,9-13,16-17H,5-6,8,14-15H2,1-4H3,(H,29,33)/b9-7+
InChIKeyJVWFHCULUGQFQB-VQHVLOKHSA-N
MW482.56 g/mol
LogP3.19
Rot. Bonds10

About (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide (PubChem CID 170074449) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
PubChem CID170074449
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
SMILESCC(C)Cn1c(Cn2cncc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)nc2cc(F)ccc21
InChIInChI=1S/C25H31FN6O3/c1-17(2)14-32-21-11-10-18(26)12-19(21)28-22(32)15-31-16-27-13-20(25(31)35)29-23(33)8-6-5-7-9-24(34)30(3)4/h7,9-13,16-17H,5-6,8,14-15H2,1-4H3,(H,29,33)/b9-7+
InChIKeyJVWFHCULUGQFQB-VQHVLOKHSA-N
XLogP3.19
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.19
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

[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)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
CID 170074350
(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
CID 170074907
[(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
[(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
[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
ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 170074504
[(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
CID 159936124
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
[(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
CID 159330868
(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170078473
[(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'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide (CID 170074449) is (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide is CC(C)Cn1c(Cn2cncc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)nc2cc(F)ccc21.
What is the InChIKey of (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The InChIKey is JVWFHCULUGQFQB-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-17(2)14-32-21-11-10-18(26)12-19(21)28-22(32)15-31-16-27-13-20(25(31)35)29-23(33)8-6-5-7-9-24(34)30(3)4/h7,9-13,16-17H,5-6,8,14-15H2,1-4H3,(H,29,33)/b9-7+.
What are the key properties of (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide has a molecular weight of 482.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170074449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).