3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

C19H20FN5O3 — CID 78906097

IUPAC3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCn1cc(C=CC(=O)NCCc2nc3cc(F)ccc3n2C)c(=O)n(C)c1=O
InChIInChI=1S/C19H20FN5O3/c1-23-11-12(18(27)25(3)19(23)28)4-7-17(26)21-9-8-16-22-14-10-13(20)5-6-15(14)24(16)2/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)
InChIKeyONIBBQJRRQLALA-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.48
Rot. Bonds5

About 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 78906097) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID78906097
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCn1cc(C=CC(=O)NCCc2nc3cc(F)ccc3n2C)c(=O)n(C)c1=O
InChIInChI=1S/C19H20FN5O3/c1-23-11-12(18(27)25(3)19(23)28)4-7-17(26)21-9-8-16-22-14-10-13(20)5-6-15(14)24(16)2/h4-7,10-11H,8-9H2,1-3H3,(H,21,26)
InChIKeyONIBBQJRRQLALA-UHFFFAOYSA-N
XLogP0.48
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 119882375
1-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119882368
(E)-3-(2,4-dimethylphenyl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86935842
4-[3-[2-(1-methylbenzimidazol-2-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91943240
N-[2-[2-[(3-fluorobenzoyl)amino]ethyl]-1-methylbenzimidazol-5-yl]-3-methylbenzamide
CID 46270391
(2S)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 124697386
N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 166408298
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
3-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119882360
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
3-amino-N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119883587
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]acetamide;dihydrochloride
CID 119882386

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 78906097) is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is Cn1cc(C=CC(=O)NCCc2nc3cc(F)ccc3n2C)c(=O)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is ONIBBQJRRQLALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-23-11-12(18(27)25(3)19(23)28)4-7-17(26)21-9-8-16-22-14-10-13(20)5-6-15(14)24(16)2/h4-7,10-11H,8-9H2,1-3H3,(H,21,26).
What are the key properties of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 385.40 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 78906097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).